2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile

C16H10ClFN2O — CID 90740610

IUPAC2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile
SMILESN#Cc1cc(F)cc2cn(Cc3ccc(Cl)cc3)c(O)c12
InChIInChI=1S/C16H10ClFN2O/c17-13-3-1-10(2-4-13)8-20-9-12-6-14(18)5-11(7-19)15(12)16(20)21/h1-6,9,21H,8H2
InChIKeyGGXGXUYFDHNKCA-UHFFFAOYSA-N
MW300.72 g/mol
LogP4.06
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile

2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile (PubChem CID 90740610) has the molecular formula C16H10ClFN2O and a molecular weight of 300.72 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile
PubChem CID90740610
Molecular FormulaC16H10ClFN2O
Molecular Weight300.72 g/mol
Exact Mass300.05
IUPAC Name2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile
SMILESN#Cc1cc(F)cc2cn(Cc3ccc(Cl)cc3)c(O)c12
InChIInChI=1S/C16H10ClFN2O/c17-13-3-1-10(2-4-13)8-20-9-12-6-14(18)5-11(7-19)15(12)16(20)21/h1-6,9,21H,8H2
InChIKeyGGXGXUYFDHNKCA-UHFFFAOYSA-N
XLogP4.06
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 54.06
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
5-Chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90703191
6-Fluoro-2-[(4-fluorophenyl)methyl]-7-methylisoindol-1-ol
CID 90705871
7-Chloro-2-[(4-fluorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]isoindol-1-ol
CID 90719863
2-[(4-Fluorophenyl)methyl]-7-iodoisoindol-1-ol
CID 90733817
5-Chloro-2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90735585
7-Chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile
CID 90765142
2-[[4-(Trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90773222
2-[3-(2,4-Difluorophenyl)propyl]isoindol-1-ol
CID 90794714
2-Benzyl-6-fluoroisoindol-1-ol
CID 90795823
2-[3-[3-(Trifluoromethyl)phenyl]propyl]isoindol-1-ol
CID 90805338

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile (CID 90740610) is 2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile is N#Cc1cc(F)cc2cn(Cc3ccc(Cl)cc3)c(O)c12.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile?
The InChIKey is GGXGXUYFDHNKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O/c17-13-3-1-10(2-4-13)8-20-9-12-6-14(18)5-11(7-19)15(12)16(20)21/h1-6,9,21H,8H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile?
2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile has a molecular weight of 300.72 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile is sourced from PubChem (CID 90740610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).