4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile

C15H9BrF3NO — CID 142416644

IUPAC4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc(Br)c(C(O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H9BrF3NO/c16-13-5-4-9(8-20)6-12(13)14(21)10-2-1-3-11(7-10)15(17,18)19/h1-7,14,21H
InChIKeyHRKZNYSMHVJSGE-UHFFFAOYSA-N
MW356.14 g/mol
LogP4.42
Rot. Bonds2

About 4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile

4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile (PubChem CID 142416644) has the molecular formula C15H9BrF3NO and a molecular weight of 356.14 g/mol. Its IUPAC name is 4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
PubChem CID142416644
Molecular FormulaC15H9BrF3NO
Molecular Weight356.14 g/mol
Exact Mass354.98
IUPAC Name4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc(Br)c(C(O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H9BrF3NO/c16-13-5-4-9(8-20)6-12(13)14(21)10-2-1-3-11(7-10)15(17,18)19/h1-7,14,21H
InChIKeyHRKZNYSMHVJSGE-UHFFFAOYSA-N
XLogP4.42
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-bromo-5-(trifluoromethyl)phenyl]-(3-chlorophenyl)methanol
CID 114982412
4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 142416614
(3,5-dibromophenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 107978303
(2,5-dibromophenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 63426128
(3-bromo-4-methylphenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 115792429
(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methanamine
CID 43825139
4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 115481025
[(2,5-dibromophenyl)-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105301356
4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile
CID 121418289
(2-fluoro-5-methylphenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 62791138
(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 60799413
pyridin-4-yl-[3-(trifluoromethyl)phenyl]methanol
CID 11425288

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile?
The IUPAC name of 4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile (CID 142416644) is 4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile?
The canonical SMILES for 4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile is N#Cc1ccc(Br)c(C(O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile?
The InChIKey is HRKZNYSMHVJSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NO/c16-13-5-4-9(8-20)6-12(13)14(21)10-2-1-3-11(7-10)15(17,18)19/h1-7,14,21H.
What are the key properties of 4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile?
4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile has a molecular weight of 356.14 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 142416644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).