7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile

C16H15ClF2N2O — CID 90765142

IUPAC7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile
SMILESN#Cc1cc(Cl)c2c(O)n(CC3CCC(F)(F)CC3)cc2c1
InChIInChI=1S/C16H15ClF2N2O/c17-13-6-11(7-20)5-12-9-21(15(22)14(12)13)8-10-1-3-16(18,19)4-2-10/h5-6,9-10,22H,1-4,8H2
InChIKeyQSUCQAIWZUVJRE-UHFFFAOYSA-N
MW324.76 g/mol
LogP4.70
Rot. Bonds2

About 7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile

7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile (PubChem CID 90765142) has the molecular formula C16H15ClF2N2O and a molecular weight of 324.76 g/mol. Its IUPAC name is 7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile.

Molecular Properties

Compound Name7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile
PubChem CID90765142
Molecular FormulaC16H15ClF2N2O
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Name7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile
SMILESN#Cc1cc(Cl)c2c(O)n(CC3CCC(F)(F)CC3)cc2c1
InChIInChI=1S/C16H15ClF2N2O/c17-13-6-11(7-20)5-12-9-21(15(22)14(12)13)8-10-1-3-16(18,19)4-2-10/h5-6,9-10,22H,1-4,8H2
InChIKeyQSUCQAIWZUVJRE-UHFFFAOYSA-N
XLogP4.70
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Chlorophenyl)methyl]-5-fluoro-7-methylisoindol-1-ol
CID 90687564
7-Chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol
CID 90700186
7-Chloro-2-[(4-fluorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]isoindol-1-ol
CID 90719863
5-Chloro-2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90735585
2-[(4-Chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile
CID 90740610
2-[[4-(Trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90773222
4-[[4-[[7-Chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 90795045
2-[3-[3-(Trifluoromethyl)phenyl]propyl]isoindol-1-ol
CID 90805338
4-[(5-Fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile
CID 90838411
7-Chloro-2-[(4-ethylphenyl)methyl]-5-fluoroisoindol-1-ol
CID 90845928
5-Fluoro-7-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90878820
7-Chloro-5-fluoro-2-[(4-fluorophenyl)methyl]isoindol-1-ol
CID 90887066

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile?
The IUPAC name of 7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile (CID 90765142) is 7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile.
What is the SMILES notation for 7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile?
The canonical SMILES for 7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile is N#Cc1cc(Cl)c2c(O)n(CC3CCC(F)(F)CC3)cc2c1.
What is the InChIKey of 7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile?
The InChIKey is QSUCQAIWZUVJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N2O/c17-13-6-11(7-20)5-12-9-21(15(22)14(12)13)8-10-1-3-16(18,19)4-2-10/h5-6,9-10,22H,1-4,8H2.
What are the key properties of 7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile?
7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile has a molecular weight of 324.76 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile is sourced from PubChem (CID 90765142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).