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;tributyl(1-ethoxyethenyl)stannane

C56H79BrF6N6O3Sn — CID 161073121

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;tributyl(1-ethoxyethenyl)stannane
SMILESC=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.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;
InChIKeyUEXLYWDQUAZFNI-UHFFFAOYSA-N
MW1196.89 g/mol
LogP15.54
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;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;tributyl(1-ethoxyethenyl)stannane (PubChem CID 161073121) has the molecular formula C56H79BrF6N6O3Sn and a molecular weight of 1196.89 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;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;tributyl(1-ethoxyethenyl)stannane
PubChem CID161073121
Molecular FormulaC56H79BrF6N6O3Sn
Molecular Weight1196.89 g/mol
Exact Mass1196.43
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;tributyl(1-ethoxyethenyl)stannane
SMILESC=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.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;
InChIKeyUEXLYWDQUAZFNI-UHFFFAOYSA-N
XLogP15.54
TPSA158.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.89
LogP ≤ 515.54
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'}

Analyze 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;tributyl(1-ethoxyethenyl)stannane with MolForge

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Related Compounds

Magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide
CID 159381679
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
Magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;oxolane;bromide
CID 161588248
2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine
CID 158420272
2-hydroxy-1-[5-[(2R)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2R)-2-phenylpropyl]pyridine-2-carboxylate;(1S)-1-phenylethanamine
CID 158420274
1-[5-(2,2-Diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate
CID 159420111
1-[5-(Aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one
CID 161412407
2-[Bromo(phenyl)methyl]pyridine;phenyl(pyridin-2-yl)methanol;phenyl(pyridin-2-yl)methanone
CID 161682230

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;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;tributyl(1-ethoxyethenyl)stannane (CID 161073121) 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;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;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;tributyl(1-ethoxyethenyl)stannane is 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;tributyl(1-ethoxyethenyl)stannane?
The InChIKey is UEXLYWDQUAZFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O.C14H14F2N2O.C12H11BrF2N2.C4H7O.3C4H9.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;.
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;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;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 1196.89 g/mol, XLogP of 15.54, 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;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 161073121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).