3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile

C15H12F2N2O — CID 79770420

IUPAC3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccccc2F)c(F)c1
InChIInChI=1S/C15H12F2N2O/c16-12-4-2-1-3-11(12)15(20)9-19-14-6-5-10(8-18)7-13(14)17/h1-7,15,19-20H,9H2
InChIKeyVWAVNFGNGNKJJH-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.98
Rot. Bonds4

About 3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile

3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile (PubChem CID 79770420) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
PubChem CID79770420
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccccc2F)c(F)c1
InChIInChI=1S/C15H12F2N2O/c16-12-4-2-1-3-11(12)15(20)9-19-14-6-5-10(8-18)7-13(14)17/h1-7,15,19-20H,9H2
InChIKeyVWAVNFGNGNKJJH-UHFFFAOYSA-N
XLogP2.98
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 79002808
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 78916070
3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 133351495
2-(2,4-difluoroanilino)-1-(2-fluorophenyl)ethanol
CID 60901832
3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 103865813
3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile
CID 78916072
4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
CID 93355701
3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 107807773
4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 79003913
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
CID 130621170
2-(3-ethynylanilino)-1-(2-fluorophenyl)ethanol
CID 60902359
2-(2-chloro-4-methylanilino)-1-(2-fluorophenyl)ethanol
CID 60901932

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile (CID 79770420) is 3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile is N#Cc1ccc(NCC(O)c2ccccc2F)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The InChIKey is VWAVNFGNGNKJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c16-12-4-2-1-3-11(12)15(20)9-19-14-6-5-10(8-18)7-13(14)17/h1-7,15,19-20H,9H2.
What are the key properties of 3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile has a molecular weight of 274.27 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile is sourced from PubChem (CID 79770420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).