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

C15H11BrF2N2O — CID 103865813

IUPAC3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccc(F)cc2F)c(Br)c1
InChIInChI=1S/C15H11BrF2N2O/c16-12-5-9(7-19)1-4-14(12)20-8-15(21)11-3-2-10(17)6-13(11)18/h1-6,15,20-21H,8H2
InChIKeyUIVXXHFONJYLAD-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.74
Rot. Bonds4

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

3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile (PubChem CID 103865813) has the molecular formula C15H11BrF2N2O and a molecular weight of 353.17 g/mol. Its IUPAC name is 3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
PubChem CID103865813
Molecular FormulaC15H11BrF2N2O
Molecular Weight353.17 g/mol
Exact Mass352.00
IUPAC Name3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccc(F)cc2F)c(Br)c1
InChIInChI=1S/C15H11BrF2N2O/c16-12-5-9(7-19)1-4-14(12)20-8-15(21)11-3-2-10(17)6-13(11)18/h1-6,15,20-21H,8H2
InChIKeyUIVXXHFONJYLAD-UHFFFAOYSA-N
XLogP3.74
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 78916070
3-fluoro-4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 79770420
2-(5-bromo-4-fluoro-2-methylanilino)-1-(2,4-difluorophenyl)ethanol
CID 107591968
2-(4-bromo-3-fluoroanilino)-1-(2,4-difluorophenyl)ethanol
CID 65437921
4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 79002808
2-(2-bromo-3-chloroanilino)-1-(2,4-difluorophenyl)ethanol
CID 103478900
2-(2,4-difluoroanilino)-1-(2-fluorophenyl)ethanol
CID 60901832
2-(2-bromo-4-fluoroanilino)-1-(2-chlorophenyl)ethanol
CID 60901352
1-(2,4-difluorophenyl)-2-(2-methylsulfanylanilino)ethanol
CID 107644662
3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 82713076
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
CID 130621170

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile (CID 103865813) is 3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile is N#Cc1ccc(NCC(O)c2ccc(F)cc2F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The InChIKey is UIVXXHFONJYLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2O/c16-12-5-9(7-19)1-4-14(12)20-8-15(21)11-3-2-10(17)6-13(11)18/h1-6,15,20-21H,8H2.
What are the key properties of 3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile has a molecular weight of 353.17 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile is sourced from PubChem (CID 103865813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).