3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile

C13H12F3NO — CID 134968797

IUPAC3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
SMILESCC1(O)CC(C#N)(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H12F3NO/c1-11(18)6-12(7-11,8-17)9-2-4-10(5-3-9)13(14,15)16/h2-5,18H,6-7H2,1H3
InChIKeyQPVSHROVQRXTQB-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.01
Rot. Bonds1

About 3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile

3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile (PubChem CID 134968797) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
PubChem CID134968797
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
SMILESCC1(O)CC(C#N)(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H12F3NO/c1-11(18)6-12(7-11,8-17)9-2-4-10(5-3-9)13(14,15)16/h2-5,18H,6-7H2,1H3
InChIKeyQPVSHROVQRXTQB-UHFFFAOYSA-N
XLogP3.01
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Fluorophenyl)-3-hydroxycyclobutane-1-carbonitrile
CID 58380988
4-[[2-Hydroxy-6,6-dimethyl-2-(trifluoromethyl)cyclohexyl]methyl]benzonitrile
CID 172464747
4-(1,1-Difluoro-3-hydroxypropyl)benzonitrile
CID 165633594
(2R)-3-(3-fluorophenyl)-2-hydroxy-2-methylpropanenitrile
CID 135071122
(2S)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile
CID 135080681
(2R)-2-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]propanenitrile
CID 135080751
2-Hydroxy-2-methyl-3-phenyl-propionitrile
CID 14225617
(2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylpropanenitrile
CID 23234205
5,5,5-Trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile
CID 15311153
1-[3-Fluoro-4-[4-(3-hydroxy-3-methylbutyl)phenyl]phenyl]cyclopropane-1-carbonitrile
CID 15940491
1-[3-Fluoro-4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]cyclopropane-1-carbonitrile
CID 15942491
2-(3-Hydroxypropyl)-2-(4-(trifluoromethyl)benzyl)malononitrile
CID 22234986

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile (CID 134968797) is 3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile is CC1(O)CC(C#N)(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile?
The InChIKey is QPVSHROVQRXTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-11(18)6-12(7-11,8-17)9-2-4-10(5-3-9)13(14,15)16/h2-5,18H,6-7H2,1H3.
What are the key properties of 3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile?
3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile has a molecular weight of 255.24 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 134968797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).