4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile

C15H11F3N2O — CID 78916070

IUPAC4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C15H11F3N2O/c16-10-2-3-11(12(17)6-10)15(21)8-20-14-4-1-9(7-19)5-13(14)18/h1-6,15,20-21H,8H2
InChIKeyQVFBZIRGIKHMLU-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.12
Rot. Bonds4

About 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile

4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile (PubChem CID 78916070) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
PubChem CID78916070
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C15H11F3N2O/c16-10-2-3-11(12(17)6-10)15(21)8-20-14-4-1-9(7-19)5-13(14)18/h1-6,15,20-21H,8H2
InChIKeyQVFBZIRGIKHMLU-UHFFFAOYSA-N
XLogP3.12
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 103865813
3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 79770420
4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 79002808
2-(2,4-difluoroanilino)-1-(2-fluorophenyl)ethanol
CID 60901832
3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile
CID 78916072
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
CID 130621170
4-[2-(2,4-difluorophenyl)ethylamino]-3-fluorobenzonitrile
CID 133302391
1-(2,4-difluorophenyl)-2-(2-methylsulfanylanilino)ethanol
CID 107644662
4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 79003913
2-(2,4-difluoroanilino)-1-phenylethanol
CID 60721673
2-(5-bromo-4-fluoro-2-methylanilino)-1-(2,4-difluorophenyl)ethanol
CID 107591968
3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 133351495

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile (CID 78916070) is 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile is N#Cc1ccc(NCC(O)c2ccc(F)cc2F)c(F)c1.
What is the InChIKey of 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile?
The InChIKey is QVFBZIRGIKHMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O/c16-10-2-3-11(12(17)6-10)15(21)8-20-14-4-1-9(7-19)5-13(14)18/h1-6,15,20-21H,8H2.
What are the key properties of 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile?
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile has a molecular weight of 292.26 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile is sourced from PubChem (CID 78916070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).