2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile

C9H3F6NO — CID 134639144

IUPAC2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1O
InChIInChI=1S/C9H3F6NO/c10-8(11,12)5-2-1-4(3-16)7(17)6(5)9(13,14)15/h1-2,17H
InChIKeyIVEIVOYEBWSMHX-UHFFFAOYSA-N
MW255.12 g/mol
LogP3.30
Rot. Bonds

About 2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile

2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile (PubChem CID 134639144) has the molecular formula C9H3F6NO and a molecular weight of 255.12 g/mol. Its IUPAC name is 2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile
PubChem CID134639144
Molecular FormulaC9H3F6NO
Molecular Weight255.12 g/mol
Exact Mass255.01
IUPAC Name2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1O
InChIInChI=1S/C9H3F6NO/c10-8(11,12)5-2-1-4(3-16)7(17)6(5)9(13,14)15/h1-2,17H
InChIKeyIVEIVOYEBWSMHX-UHFFFAOYSA-N
XLogP3.30
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile (CID 134639144) is 2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1O.
What is the InChIKey of 2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile?
The InChIKey is IVEIVOYEBWSMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F6NO/c10-8(11,12)5-2-1-4(3-16)7(17)6(5)9(13,14)15/h1-2,17H.
What are the key properties of 2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile?
2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile has a molecular weight of 255.12 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134639144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).