3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile

C15H11ClF2N2O — CID 107807773

IUPAC3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)c2c(F)cccc2F)c(Cl)c1
InChIInChI=1S/C15H11ClF2N2O/c16-10-6-9(7-19)4-5-13(10)20-8-14(21)15-11(17)2-1-3-12(15)18/h1-6,14,20-21H,8H2
InChIKeyVSYRCKVAWDXXJB-UHFFFAOYSA-N
MW308.72 g/mol
LogP3.64
Rot. Bonds4

About 3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile

3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile (PubChem CID 107807773) has the molecular formula C15H11ClF2N2O and a molecular weight of 308.72 g/mol. Its IUPAC name is 3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
PubChem CID107807773
Molecular FormulaC15H11ClF2N2O
Molecular Weight308.72 g/mol
Exact Mass308.05
IUPAC Name3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)c2c(F)cccc2F)c(Cl)c1
InChIInChI=1S/C15H11ClF2N2O/c16-10-6-9(7-19)4-5-13(10)20-8-14(21)15-11(17)2-1-3-12(15)18/h1-6,14,20-21H,8H2
InChIKeyVSYRCKVAWDXXJB-UHFFFAOYSA-N
XLogP3.64
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-methylanilino)-1-(2,6-difluorophenyl)ethanol
CID 60899627
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile
CID 107807867
3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile
CID 107807886
4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 79002808
3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 79770420
2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile
CID 107804357
2-(2,3-difluoroanilino)-1-(2,6-difluorophenyl)ethanol
CID 61074855
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
1-(2,6-difluorophenyl)-2-(4-fluoro-2-iodoanilino)ethanol
CID 79769099
3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 113430538
4-cyano-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]benzamide
CID 111451257
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 78916070

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The IUPAC name of 3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile (CID 107807773) is 3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile is N#Cc1ccc(NCC(O)c2c(F)cccc2F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The InChIKey is VSYRCKVAWDXXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O/c16-10-6-9(7-19)4-5-13(10)20-8-14(21)15-11(17)2-1-3-12(15)18/h1-6,14,20-21H,8H2.
What are the key properties of 3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile has a molecular weight of 308.72 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile is sourced from PubChem (CID 107807773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).