3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile

C15H11F3N2O — CID 133351495

IUPAC3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1cc(F)c(NCC(O)c2ccccc2F)c(F)c1
InChIInChI=1S/C15H11F3N2O/c16-11-4-2-1-3-10(11)14(21)8-20-15-12(17)5-9(7-19)6-13(15)18/h1-6,14,20-21H,8H2
InChIKeyKBQUQTPXKRGVJG-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.12
Rot. Bonds4

About 3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile

3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile (PubChem CID 133351495) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
PubChem CID133351495
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1cc(F)c(NCC(O)c2ccccc2F)c(F)c1
InChIInChI=1S/C15H11F3N2O/c16-11-4-2-1-3-10(11)14(21)8-20-15-12(17)5-9(7-19)6-13(15)18/h1-6,14,20-21H,8H2
InChIKeyKBQUQTPXKRGVJG-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-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 79770420
4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
CID 93355701
4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 79002808
1-(2-fluorophenyl)-2-(3,4,5-trifluoroanilino)ethanol
CID 62810638
2-(3-ethynylanilino)-1-(2-fluorophenyl)ethanol
CID 60902359
1-(4-cyanophenyl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 51724842
4-(2-aminopropylamino)-3,5-difluorobenzonitrile
CID 81293263
2-(2,4-difluoroanilino)-1-(2-fluorophenyl)ethanol
CID 60901832
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 78916070
3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87660108
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
CID 130621170
2-(4-tert-butylanilino)-1-(2-fluorophenyl)ethanol
CID 60896520

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile (CID 133351495) is 3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile is N#Cc1cc(F)c(NCC(O)c2ccccc2F)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The InChIKey is KBQUQTPXKRGVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O/c16-11-4-2-1-3-10(11)14(21)8-20-15-12(17)5-9(7-19)6-13(15)18/h1-6,14,20-21H,8H2.
What are the key properties of 3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile 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 3,5-difluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile is sourced from PubChem (CID 133351495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).