2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile

C10H8F3NO — CID 131574698

IUPAC2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile
SMILESCc1cc(C(F)(F)F)cc(C#N)c1CO
InChIInChI=1S/C10H8F3NO/c1-6-2-8(10(11,12)13)3-7(4-14)9(6)5-15/h2-3,15H,5H2,1H3
InChIKeyPYXZYVUQJBLNAE-UHFFFAOYSA-N
MW215.17 g/mol
LogP2.38
Rot. Bonds1

About 2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile

2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile (PubChem CID 131574698) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile
PubChem CID131574698
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile
SMILESCc1cc(C(F)(F)F)cc(C#N)c1CO
InChIInChI=1S/C10H8F3NO/c1-6-2-8(10(11,12)13)3-7(4-14)9(6)5-15/h2-3,15H,5H2,1H3
InChIKeyPYXZYVUQJBLNAE-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

ethyl 2-[2-cyano-6-sulfanyl-4-(trifluoromethyl)phenyl]acetate
CID 134654176
2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile
CID 119002586
2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171024120
4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131581485
methyl 2-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]acetate
CID 171029998
ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate
CID 134643116
ethyl 2-[3-cyano-2-hydroxy-5-(trifluoromethyl)phenyl]acetate
CID 134655340
ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate
CID 134654694
2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile
CID 171024812
ethyl 2-[2-chloro-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134653331
[2-cyano-4-(trifluoromethyl)phenyl]boronic acid
CID 53216599
2-ethyl-5-(trifluoromethyl)benzonitrile
CID 66612776

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile (CID 131574698) is 2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile is Cc1cc(C(F)(F)F)cc(C#N)c1CO.
What is the InChIKey of 2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is PYXZYVUQJBLNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c1-6-2-8(10(11,12)13)3-7(4-14)9(6)5-15/h2-3,15H,5H2,1H3.
What are the key properties of 2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile?
2-(hydroxymethyl)-3-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 2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 131574698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).