4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile

C10H8F3NO — CID 131581485

IUPAC4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile
SMILESCc1cc(CO)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C10H8F3NO/c1-6-2-8(5-15)9(10(11,12)13)3-7(6)4-14/h2-3,15H,5H2,1H3
InChIKeyBNACUUXRTKEKDD-UHFFFAOYSA-N
MW215.17 g/mol
LogP2.38
Rot. Bonds1

About 4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile

4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile (PubChem CID 131581485) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile
PubChem CID131581485
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile
SMILESCc1cc(CO)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C10H8F3NO/c1-6-2-8(5-15)9(10(11,12)13)3-7(6)4-14/h2-3,15H,5H2,1H3
InChIKeyBNACUUXRTKEKDD-UHFFFAOYSA-N
XLogP2.38
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715
2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid
CID 134628107
2-(hydroxymethyl)-4,5-dimethylbenzonitrile
CID 131610761
4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131623525
5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile
CID 131583247
2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 131574698
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
CID 171024632
4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile
CID 131581484
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate
CID 134647548

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile (CID 131581485) is 4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile is Cc1cc(CO)c(C(F)(F)F)cc1C#N.
What is the InChIKey of 4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is BNACUUXRTKEKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c1-6-2-8(5-15)9(10(11,12)13)3-7(6)4-14/h2-3,15H,5H2,1H3.
What are the key properties of 4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile?
4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 215.17 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 131581485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).