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

C13H13F2N — CID 84787841

IUPAC1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile
SMILESCc1c(F)cc(C2(C#N)CCC2)c(C)c1F
InChIInChI=1S/C13H13F2N/c1-8-10(13(7-16)4-3-5-13)6-11(14)9(2)12(8)15/h6H,3-5H2,1-2H3
InChIKeyWMQDADJCQBLHNI-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.53
Rot. Bonds1

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

1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile (PubChem CID 84787841) has the molecular formula C13H13F2N and a molecular weight of 221.25 g/mol. Its IUPAC name is 1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile
PubChem CID84787841
Molecular FormulaC13H13F2N
Molecular Weight221.25 g/mol
Exact Mass221.10
IUPAC Name1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile
SMILESCc1c(F)cc(C2(C#N)CCC2)c(C)c1F
InChIInChI=1S/C13H13F2N/c1-8-10(13(7-16)4-3-5-13)6-11(14)9(2)12(8)15/h6H,3-5H2,1-2H3
InChIKeyWMQDADJCQBLHNI-UHFFFAOYSA-N
XLogP3.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile (CID 84787841) is 1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile is Cc1c(F)cc(C2(C#N)CCC2)c(C)c1F.
What is the InChIKey of 1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile?
The InChIKey is WMQDADJCQBLHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N/c1-8-10(13(7-16)4-3-5-13)6-11(14)9(2)12(8)15/h6H,3-5H2,1-2H3.
What are the key properties of 1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile?
1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile has a molecular weight of 221.25 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-2,4-dimethylphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 84787841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).