1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile

C12H11F2NO2 — CID 84799468

IUPAC1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile
SMILESCOc1c(C2(C#N)CCC2)cc(F)c(O)c1F
InChIInChI=1S/C12H11F2NO2/c1-17-11-7(12(6-15)3-2-4-12)5-8(13)10(16)9(11)14/h5,16H,2-4H2,1H3
InChIKeyGOLRQXNCBJAPAT-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.62
Rot. Bonds2

About 1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile

1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile (PubChem CID 84799468) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile
PubChem CID84799468
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile
SMILESCOc1c(C2(C#N)CCC2)cc(F)c(O)c1F
InChIInChI=1S/C12H11F2NO2/c1-17-11-7(12(6-15)3-2-4-12)5-8(13)10(16)9(11)14/h5,16H,2-4H2,1H3
InChIKeyGOLRQXNCBJAPAT-UHFFFAOYSA-N
XLogP2.62
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-difluoro-2-hydroxy-4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 84789933
1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile
CID 84787841
1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile
CID 84785258
1-(2-fluoro-4-hydroxy-6-methoxyphenyl)cyclobutane-1-carbonitrile
CID 84787792
6-[1-(aminomethyl)cyclopropyl]-2,4-difluoro-3-methoxyphenol
CID 84792634
4-amino-2,6-difluoro-3-methoxyphenol
CID 84766766
5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxy-6-methylphenol
CID 117350816
1-(2-fluoro-5-methoxyphenyl)cyclopropane-1-carbonitrile
CID 91618990
1-(4,5-difluoro-2-methylphenyl)cyclopropane-1-carbonitrile
CID 84772596
1-(4-bromo-3-fluoro-5-methoxyphenyl)cyclobutane-1-carbonitrile
CID 84812777
1-(5-bromo-2,4-difluorophenyl)cyclobutane-1-carbonitrile
CID 84809468
4-(1-aminocyclopropyl)-2-fluoro-3-methoxy-6-methylphenol
CID 84781666

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile (CID 84799468) is 1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile is COc1c(C2(C#N)CCC2)cc(F)c(O)c1F.
What is the InChIKey of 1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile?
The InChIKey is GOLRQXNCBJAPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-17-11-7(12(6-15)3-2-4-12)5-8(13)10(16)9(11)14/h5,16H,2-4H2,1H3.
What are the key properties of 1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile?
1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile has a molecular weight of 239.22 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-hydroxy-2-methoxyphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 84799468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).