1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile

C13H12F3NO2 — CID 84809343

IUPAC1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(C(F)(F)F)cc(O)c1C1(C#N)CCC1
InChIInChI=1S/C13H12F3NO2/c1-19-10-6-8(13(14,15)16)5-9(18)11(10)12(7-17)3-2-4-12/h5-6,18H,2-4H2,1H3
InChIKeyXZJHEKJHIILOOS-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.36
Rot. Bonds2

About 1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile

1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile (PubChem CID 84809343) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
PubChem CID84809343
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(C(F)(F)F)cc(O)c1C1(C#N)CCC1
InChIInChI=1S/C13H12F3NO2/c1-19-10-6-8(13(14,15)16)5-9(18)11(10)12(7-17)3-2-4-12/h5-6,18H,2-4H2,1H3
InChIKeyXZJHEKJHIILOOS-UHFFFAOYSA-N
XLogP3.36
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-hydroxycyclopropyl)-3-methoxy-5-(trifluoromethyl)phenol
CID 84803554
1-(2-fluoro-4-hydroxy-6-methoxyphenyl)cyclobutane-1-carbonitrile
CID 84787792
1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile
CID 83713796
1-(2-fluoro-4,6-dimethoxyphenyl)cyclopropane-1-carbonitrile
CID 84787805
5-methoxy-3-(trifluoromethyl)naphthalen-1-ol
CID 90487582
1-(2-fluoro-6-methoxyphenyl)cyclohexane-1-carbonitrile
CID 158197915
1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 83707869
1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile
CID 84797824
1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carbonitrile
CID 43119035
1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile
CID 84812777
1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]propan-2-one
CID 84803557
1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile
CID 84799468

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile (CID 84809343) is 1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile is COc1cc(C(F)(F)F)cc(O)c1C1(C#N)CCC1.
What is the InChIKey of 1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile?
The InChIKey is XZJHEKJHIILOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-19-10-6-8(13(14,15)16)5-9(18)11(10)12(7-17)3-2-4-12/h5-6,18H,2-4H2,1H3.
What are the key properties of 1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile?
1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile has a molecular weight of 271.24 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 84809343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).