1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane

C60H95BrF6N6O3Sn — CID 161353134

IUPAC1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane
SMILESC.C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1ccc(C2(C#N)CCC(F)(F)CC2)cn1.CC(O)c1ccc(C2(CN)CCC(F)(F)CC2)cn1.N#CC1(c2ccc(Br)nc2)CCC(F)(F)CC1
InChIInChI=1S/C14H20F2N2O.C14H14F2N2O.C12H11BrF2N2.C4H7O.3C4H9.4CH4.Sn/c2*1-10(19)12-3-2-11(8-18-12)13(9-17)4-6-14(15,16)7-5-13;13-10-2-1-9(7-17-10)11(8-16)3-5-12(14,15)6-4-11;1-3-5-4-2;3*1-3-4-2;;;;;/h2-3,8,10,19H,4-7,9,17H2,1H3;2-3,8H,4-7H2,1H3;1-2,7H,3-6H2;1,4H2,2H3;3*1,3-4H2,2H3;4*1H4;
InChIKeyVOELAPRSTIFDJZ-UHFFFAOYSA-N
MW1261.06 g/mol
LogP18.08
Rot. Bonds18

About 1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane

1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane (PubChem CID 161353134) has the molecular formula C60H95BrF6N6O3Sn and a molecular weight of 1261.06 g/mol. Its IUPAC name is 1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

Compound Name1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane
PubChem CID161353134
Molecular FormulaC60H95BrF6N6O3Sn
Molecular Weight1261.06 g/mol
Exact Mass1260.56
IUPAC Name1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane
SMILESC.C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1ccc(C2(C#N)CCC(F)(F)CC2)cn1.CC(O)c1ccc(C2(CN)CCC(F)(F)CC2)cn1.N#CC1(c2ccc(Br)nc2)CCC(F)(F)CC1
InChIInChI=1S/C14H20F2N2O.C14H14F2N2O.C12H11BrF2N2.C4H7O.3C4H9.4CH4.Sn/c2*1-10(19)12-3-2-11(8-18-12)13(9-17)4-6-14(15,16)7-5-13;13-10-2-1-9(7-17-10)11(8-16)3-5-12(14,15)6-4-11;1-3-5-4-2;3*1-3-4-2;;;;;/h2-3,8,10,19H,4-7,9,17H2,1H3;2-3,8H,4-7H2,1H3;1-2,7H,3-6H2;1,4H2,2H3;3*1,3-4H2,2H3;4*1H4;
InChIKeyVOELAPRSTIFDJZ-UHFFFAOYSA-N
XLogP18.08
TPSA158.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.06
LogP ≤ 518.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane?
The IUPAC name of 1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane (CID 161353134) is 1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane.
What is the SMILES notation for 1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane?
The canonical SMILES for 1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane is C.C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1ccc(C2(C#N)CCC(F)(F)CC2)cn1.CC(O)c1ccc(C2(CN)CCC(F)(F)CC2)cn1.N#CC1(c2ccc(Br)nc2)CCC(F)(F)CC1.
What is the InChIKey of 1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane?
The InChIKey is VOELAPRSTIFDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O.C14H14F2N2O.C12H11BrF2N2.C4H7O.3C4H9.4CH4.Sn/c2*1-10(19)12-3-2-11(8-18-12)13(9-17)4-6-14(15,16)7-5-13;13-10-2-1-9(7-17-10)11(8-16)3-5-12(14,15)6-4-11;1-3-5-4-2;3*1-3-4-2;;;;;/h2-3,8,10,19H,4-7,9,17H2,1H3;2-3,8H,4-7H2,1H3;1-2,7H,3-6H2;1,4H2,2H3;3*1,3-4H2,2H3;4*1H4;.
What are the key properties of 1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane?
1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 1261.06 g/mol, XLogP of 18.08, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;1-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]ethanol;1-(6-bromo-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;methane;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 161353134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).