3-hydroxy-5-(trifluoromethyl)benzonitrile

C8H4F3NO — CID 53413196

IUPAC3-hydroxy-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C8H4F3NO/c9-8(10,11)6-1-5(4-12)2-7(13)3-6/h1-3,13H
InChIKeyNQJQWKVZBALRHB-UHFFFAOYSA-N
MW187.12 g/mol
LogP2.28
Rot. Bonds

About 3-hydroxy-5-(trifluoromethyl)benzonitrile

3-hydroxy-5-(trifluoromethyl)benzonitrile (PubChem CID 53413196) has the molecular formula C8H4F3NO and a molecular weight of 187.12 g/mol. Its IUPAC name is 3-hydroxy-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-hydroxy-5-(trifluoromethyl)benzonitrile
PubChem CID53413196
Molecular FormulaC8H4F3NO
Molecular Weight187.12 g/mol
Exact Mass187.02
IUPAC Name3-hydroxy-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(O)cc(C(F)(F)F)c1
InChIInChI=1S/C8H4F3NO/c9-8(10,11)6-1-5(4-12)2-7(13)3-6/h1-3,13H
InChIKeyNQJQWKVZBALRHB-UHFFFAOYSA-N
XLogP2.28
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.12
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-hydroxy-5-(trifluoromethyl)benzonitrile (CID 53413196) is 3-hydroxy-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-hydroxy-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-hydroxy-5-(trifluoromethyl)benzonitrile is N#Cc1cc(O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-5-(trifluoromethyl)benzonitrile?
The InChIKey is NQJQWKVZBALRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO/c9-8(10,11)6-1-5(4-12)2-7(13)3-6/h1-3,13H.
What are the key properties of 3-hydroxy-5-(trifluoromethyl)benzonitrile?
3-hydroxy-5-(trifluoromethyl)benzonitrile has a molecular weight of 187.12 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 53413196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).