1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile

C13H14FN — CID 84777391

IUPAC1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile
SMILESCc1ccc(C)c(C2(C#N)CCC2)c1F
InChIInChI=1S/C13H14FN/c1-9-4-5-10(2)12(14)11(9)13(8-15)6-3-7-13/h4-5H,3,6-7H2,1-2H3
InChIKeyBBXJUSJAGXXLDN-UHFFFAOYSA-N
MW203.26 g/mol
LogP3.39
Rot. Bonds1

About 1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile

1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile (PubChem CID 84777391) has the molecular formula C13H14FN and a molecular weight of 203.26 g/mol. Its IUPAC name is 1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile
PubChem CID84777391
Molecular FormulaC13H14FN
Molecular Weight203.26 g/mol
Exact Mass203.11
IUPAC Name1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile
SMILESCc1ccc(C)c(C2(C#N)CCC2)c1F
InChIInChI=1S/C13H14FN/c1-9-4-5-10(2)12(14)11(9)13(8-15)6-3-7-13/h4-5H,3,6-7H2,1-2H3
InChIKeyBBXJUSJAGXXLDN-UHFFFAOYSA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile
CID 84797824
1-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)cyclopropane-1-carbonitrile
CID 84790485
1-(3-fluoro-2,4,6-trimethylphenyl)cyclopropane-1-carbonitrile
CID 84777399
1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile
CID 84787841
1-(2,3-difluorophenyl)cyclopentane-1-carbonitrile
CID 83412405
1-(2-chloro-6-methylphenyl)cyclopropane-1-carbonitrile;ethane
CID 177007084
1-(2-fluoro-6-methoxyphenyl)cyclohexane-1-carbonitrile
CID 158197915
1-(3-bromo-6-fluoro-2-methylphenyl)cyclopropane-1-carbonitrile
CID 84804566
1-(2,6-dichlorophenyl)cyclopentane-1-carbonitrile
CID 28937665
1-(2-fluoro-4-hydroxy-6-methoxyphenyl)cyclobutane-1-carbonitrile
CID 84787792
1-(4,6-difluoro-1,2-benzoxazol-5-yl)cyclobutane-1-carbonitrile
CID 84796760
1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile
CID 116896126

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile (CID 84777391) is 1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile is Cc1ccc(C)c(C2(C#N)CCC2)c1F.
What is the InChIKey of 1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile?
The InChIKey is BBXJUSJAGXXLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN/c1-9-4-5-10(2)12(14)11(9)13(8-15)6-3-7-13/h4-5H,3,6-7H2,1-2H3.
What are the key properties of 1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile?
1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile has a molecular weight of 203.26 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 84777391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).