acetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane

C217H307F20N15O9 — CID 158439672

IUPACacetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane
SMILESC1CC2(CC2)CN1.CC.CC#N.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(F)(F)F.CC(F)(F)F.CC1CCNC1.CCC(F)(F)F.CCN(CCc1ccccc1)C(C)=O.CF.CF.CF.CF.CF.COC(F)(F)F.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.FC(F)(F)c1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccccc1.c1ccncc1.c1cnc2c(c1)CCN2.c1ncon1
InChIInChI=1S/4C13H9NO.C12H17NO.C12H10.2C8H7NO.C7H5F3.C7H8N2.3C7H8.C6H11N.C6H6.C5H11N.C5H5N.12C4H10.C3H5F3.C2H3F3O.2C2H3F3.C2H2N2O.C2H3N.C2H6.5CH3F/c4*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-3-13(11(2)14)10-9-12-7-5-4-6-8-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-6-9-7-4-2-3-5-8(7)10-6;8-7(9,10)6-4-2-1-3-5-6;1-2-6-3-5-9-7(6)8-4-1;3*1-7-5-3-2-4-6-7;1-2-6(1)3-4-7-5-6;1-2-4-6-5-3-1;1-5-2-3-6-4-5;1-2-4-6-5-3-1;12*1-4(2)3;1-2-3(4,5)6;1-6-2(3,4)5;2*1-2(3,4)5;1-3-2-5-4-1;1-2-3;6*1-2/h4*1-9H;4-8H,3,9-10H2,1-2H3;1-10H;2*2-5H,1H3;1-5H;1-2,4H,3,5H2,(H,8,9);3*2-6H,1H3;7H,1-5H2;1-6H;5-6H,2-4H2,1H3;1-5H;12*4H,1-3H3;2H2,1H3;1H3;2*1H3;1-2H;1H3;1-2H3;5*1H3
InChIKeyHCQSDXBOURUIMT-UHFFFAOYSA-N
MW3649.90 g/mol
LogP68.34
Rot. Bonds9

About acetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane

acetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane (PubChem CID 158439672) has the molecular formula C217H307F20N15O9 and a molecular weight of 3649.90 g/mol. Its IUPAC name is acetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane.

Molecular Properties

Compound Nameacetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane
PubChem CID158439672
Molecular FormulaC217H307F20N15O9
Molecular Weight3649.90 g/mol
Exact Mass3647.37
IUPAC Nameacetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane
SMILESC1CC2(CC2)CN1.CC.CC#N.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(F)(F)F.CC(F)(F)F.CC1CCNC1.CCC(F)(F)F.CCN(CCc1ccccc1)C(C)=O.CF.CF.CF.CF.CF.COC(F)(F)F.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.FC(F)(F)c1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccccc1.c1ccncc1.c1cnc2c(c1)CCN2.c1ncon1
InChIInChI=1S/4C13H9NO.C12H17NO.C12H10.2C8H7NO.C7H5F3.C7H8N2.3C7H8.C6H11N.C6H6.C5H11N.C5H5N.12C4H10.C3H5F3.C2H3F3O.2C2H3F3.C2H2N2O.C2H3N.C2H6.5CH3F/c4*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-3-13(11(2)14)10-9-12-7-5-4-6-8-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-6-9-7-4-2-3-5-8(7)10-6;8-7(9,10)6-4-2-1-3-5-6;1-2-6-3-5-9-7(6)8-4-1;3*1-7-5-3-2-4-6-7;1-2-6(1)3-4-7-5-6;1-2-4-6-5-3-1;1-5-2-3-6-4-5;1-2-4-6-5-3-1;12*1-4(2)3;1-2-3(4,5)6;1-6-2(3,4)5;2*1-2(3,4)5;1-3-2-5-4-1;1-2-3;6*1-2/h4*1-9H;4-8H,3,9-10H2,1-2H3;1-10H;2*2-5H,1H3;1-5H;1-2,4H,3,5H2,(H,8,9);3*2-6H,1H3;7H,1-5H2;1-6H;5-6H,2-4H2,1H3;1-5H;12*4H,1-3H3;2H2,1H3;1H3;2*1H3;1-2H;1H3;1-2H3;5*1H3
InChIKeyHCQSDXBOURUIMT-UHFFFAOYSA-N
XLogP68.34
TPSA310.30 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds9
Heavy Atoms261
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003649.90
LogP ≤ 568.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze acetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane?
The IUPAC name of acetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane (CID 158439672) is acetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane.
What is the SMILES notation for acetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane?
The canonical SMILES for acetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane is C1CC2(CC2)CN1.CC.CC#N.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(F)(F)F.CC(F)(F)F.CC1CCNC1.CCC(F)(F)F.CCN(CCc1ccccc1)C(C)=O.CF.CF.CF.CF.CF.COC(F)(F)F.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.FC(F)(F)c1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccccc1.c1ccncc1.c1cnc2c(c1)CCN2.c1ncon1.
What is the InChIKey of acetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane?
The InChIKey is HCQSDXBOURUIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H9NO.C12H17NO.C12H10.2C8H7NO.C7H5F3.C7H8N2.3C7H8.C6H11N.C6H6.C5H11N.C5H5N.12C4H10.C3H5F3.C2H3F3O.2C2H3F3.C2H2N2O.C2H3N.C2H6.5CH3F/c4*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-3-13(11(2)14)10-9-12-7-5-4-6-8-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-6-9-7-4-2-3-5-8(7)10-6;8-7(9,10)6-4-2-1-3-5-6;1-2-6-3-5-9-7(6)8-4-1;3*1-7-5-3-2-4-6-7;1-2-6(1)3-4-7-5-6;1-2-4-6-5-3-1;1-5-2-3-6-4-5;1-2-4-6-5-3-1;12*1-4(2)3;1-2-3(4,5)6;1-6-2(3,4)5;2*1-2(3,4)5;1-3-2-5-4-1;1-2-3;6*1-2/h4*1-9H;4-8H,3,9-10H2,1-2H3;1-10H;2*2-5H,1H3;1-5H;1-2,4H,3,5H2,(H,8,9);3*2-6H,1H3;7H,1-5H2;1-6H;5-6H,2-4H2,1H3;1-5H;12*4H,1-3H3;2H2,1H3;1H3;2*1H3;1-2H;1H3;1-2H3;5*1H3.
What are the key properties of acetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane?
acetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane has a molecular weight of 3649.90 g/mol, XLogP of 68.34, 9 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;5-azaspiro[2.4]heptane;benzene;1,1'-biphenyl;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;N-ethyl-N-(2-phenylethyl)acetamide;fluoromethane;bis(2-methyl-1,3-benzoxazole);dodecakis(2-methylpropane);3-methylpyrrolidine;1,2,4-oxadiazole;tetrakis(2-phenyl-1,3-benzoxazole);pyridine;toluene;bis(1,1,1-trifluoroethane);trifluoro(methoxy)methane;trifluoromethylbenzene;1,1,1-trifluoropropane is sourced from PubChem (CID 158439672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).