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

C13H12F3NO — CID 79136542

IUPAC1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile
SMILESN#CC1(C(O)c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C13H12F3NO/c14-13(15,16)10-4-1-3-9(7-10)11(18)12(8-17)5-2-6-12/h1,3-4,7,11,18H,2,5-6H2
InChIKeyVPUBQAZRMTXSHI-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.43
Rot. Bonds2

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

1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile (PubChem CID 79136542) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile
PubChem CID79136542
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile
SMILESN#CC1(C(O)c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C13H12F3NO/c14-13(15,16)10-4-1-3-9(7-10)11(18)12(8-17)5-2-6-12/h1,3-4,7,11,18H,2,5-6H2
InChIKeyVPUBQAZRMTXSHI-UHFFFAOYSA-N
XLogP3.43
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338267
1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile
CID 79136710
1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cycloheptan-1-ol
CID 103452078
4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile
CID 115351360
1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-4-methylcyclohexan-1-ol
CID 103452414
(4-ethoxyoxan-4-yl)-[3-(trifluoromethyl)phenyl]methanol
CID 116754328
1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carbonitrile
CID 43119035
cyclobutyl-[3-(trifluoromethyl)phenyl]methanol
CID 64986539
(2R)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 129386467
1-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol
CID 142686187
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile
CID 65389527
1-[hydroxy(pyridin-3-yl)methyl]cyclooctane-1-carbonitrile
CID 80604094

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile (CID 79136542) is 1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile is N#CC1(C(O)c2cccc(C(F)(F)F)c2)CCC1.
What is the InChIKey of 1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile?
The InChIKey is VPUBQAZRMTXSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c14-13(15,16)10-4-1-3-9(7-10)11(18)12(8-17)5-2-6-12/h1,3-4,7,11,18H,2,5-6H2.
What are the key properties of 1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile?
1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile has a molecular weight of 255.24 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 79136542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).