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

C15H12BrFN2O — CID 107798011

IUPAC4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCC(O)c1cccc(F)c1
InChIInChI=1S/C15H12BrFN2O/c16-12-5-4-11(8-18)14(7-12)19-9-15(20)10-2-1-3-13(17)6-10/h1-7,15,19-20H,9H2
InChIKeyFEEKLXKBNAEWJW-UHFFFAOYSA-N
MW335.18 g/mol
LogP3.61
Rot. Bonds4

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

4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile (PubChem CID 107798011) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
PubChem CID107798011
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCC(O)c1cccc(F)c1
InChIInChI=1S/C15H12BrFN2O/c16-12-5-4-11(8-18)14(7-12)19-9-15(20)10-2-1-3-13(17)6-10/h1-7,15,19-20H,9H2
InChIKeyFEEKLXKBNAEWJW-UHFFFAOYSA-N
XLogP3.61
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile (CID 107798011) is 4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile is N#Cc1ccc(Br)cc1NCC(O)c1cccc(F)c1.
What is the InChIKey of 4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The InChIKey is FEEKLXKBNAEWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c16-12-5-4-11(8-18)14(7-12)19-9-15(20)10-2-1-3-13(17)6-10/h1-7,15,19-20H,9H2.
What are the key properties of 4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile?
4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile has a molecular weight of 335.18 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile is sourced from PubChem (CID 107798011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).