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

C15H12F2N2O — CID 60759325

IUPAC4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H12F2N2O/c16-13-6-3-11(7-14(13)17)15(20)9-19-12-4-1-10(8-18)2-5-12/h1-7,15,19-20H,9H2
InChIKeyMOYKDCZSLABLKZ-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.98
Rot. Bonds4

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

4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile (PubChem CID 60759325) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
PubChem CID60759325
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H12F2N2O/c16-13-6-3-11(7-14(13)17)15(20)9-19-12-4-1-10(8-18)2-5-12/h1-7,15,19-20H,9H2
InChIKeyMOYKDCZSLABLKZ-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

2-(4-chloroanilino)-1-(3,4-difluorophenyl)ethanol
CID 60898138
4-[2-(3-chloro-4-fluoroanilino)-1-hydroxyethyl]benzonitrile
CID 83108931
1-(3,4-difluorophenyl)-2-(4-methylanilino)ethanol
CID 60900534
3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
CID 62104481
1-(3,4-difluorophenyl)-2-(4-ethoxyanilino)ethanol
CID 60897262
2-(3-chloro-4-fluoroanilino)-1-(3,4-difluorophenyl)ethanol
CID 83108562
1-(3,4-difluorophenyl)-2-(3-fluoro-4-methoxyanilino)ethanol
CID 60909290
2-(3-bromo-4-methylanilino)-1-(3,4-difluorophenyl)ethanol
CID 63334175
1-(3,4-difluorophenyl)-2-(3-methylanilino)ethanol
CID 60902372
4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile
CID 167991088
4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile
CID 63334074
4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile
CID 60900218

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The IUPAC name of 4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile (CID 60759325) is 4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile is N#Cc1ccc(NCC(O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The InChIKey is MOYKDCZSLABLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c16-13-6-3-11(7-14(13)17)15(20)9-19-12-4-1-10(8-18)2-5-12/h1-7,15,19-20H,9H2.
What are the key properties of 4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
4-[[2-(3,4-difluorophenyl)-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 4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile is sourced from PubChem (CID 60759325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).