ethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane

C32H43F4N3O — CID 142125767

IUPACethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane
SMILESC/N=C1\NC(c2ccccc2C(F)(F)F)Nc2c(OC)cccc21.CC.CCC.CCCc1cccc(F)c1C
InChIInChI=1S/C17H16F3N3O.C10H13F.C3H8.C2H6/c1-21-15-11-7-5-9-13(24-2)14(11)22-16(23-15)10-6-3-4-8-12(10)17(18,19)20;1-3-5-9-6-4-7-10(11)8(9)2;1-3-2;1-2/h3-9,16,22H,1-2H3,(H,21,23);4,6-7H,3,5H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyDOTZHVDVUTWYRP-UHFFFAOYSA-N
MW561.71 g/mol
LogP9.33
Rot. Bonds4

About ethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane

ethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane (PubChem CID 142125767) has the molecular formula C32H43F4N3O and a molecular weight of 561.71 g/mol. Its IUPAC name is ethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane.

Molecular Properties

Compound Nameethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane
PubChem CID142125767
Molecular FormulaC32H43F4N3O
Molecular Weight561.71 g/mol
Exact Mass561.33
IUPAC Nameethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane
SMILESC/N=C1\NC(c2ccccc2C(F)(F)F)Nc2c(OC)cccc21.CC.CCC.CCCc1cccc(F)c1C
InChIInChI=1S/C17H16F3N3O.C10H13F.C3H8.C2H6/c1-21-15-11-7-5-9-13(24-2)14(11)22-16(23-15)10-6-3-4-8-12(10)17(18,19)20;1-3-5-9-6-4-7-10(11)8(9)2;1-3-2;1-2/h3-9,16,22H,1-2H3,(H,21,23);4,6-7H,3,5H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyDOTZHVDVUTWYRP-UHFFFAOYSA-N
XLogP9.33
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane?
The IUPAC name of ethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane (CID 142125767) is ethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane.
What is the SMILES notation for ethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane?
The canonical SMILES for ethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane is C/N=C1\NC(c2ccccc2C(F)(F)F)Nc2c(OC)cccc21.CC.CCC.CCCc1cccc(F)c1C.
What is the InChIKey of ethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane?
The InChIKey is DOTZHVDVUTWYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O.C10H13F.C3H8.C2H6/c1-21-15-11-7-5-9-13(24-2)14(11)22-16(23-15)10-6-3-4-8-12(10)17(18,19)20;1-3-5-9-6-4-7-10(11)8(9)2;1-3-2;1-2/h3-9,16,22H,1-2H3,(H,21,23);4,6-7H,3,5H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane?
ethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane has a molecular weight of 561.71 g/mol, XLogP of 9.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-2-methyl-3-propylbenzene;8-methoxy-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;propane is sourced from PubChem (CID 142125767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).