1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile

C15H17F2N — CID 116992950

IUPAC1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile
SMILESCCCC(F)(F)c1cccc(C2(C#N)CCC2)c1
InChIInChI=1S/C15H17F2N/c1-2-7-15(16,17)13-6-3-5-12(10-13)14(11-18)8-4-9-14/h3,5-6,10H,2,4,7-9H2,1H3
InChIKeyLLDFYWNUVBCMBG-UHFFFAOYSA-N
MW249.30 g/mol
LogP4.52
Rot. Bonds4

About 1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile

1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile (PubChem CID 116992950) has the molecular formula C15H17F2N and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile
PubChem CID116992950
Molecular FormulaC15H17F2N
Molecular Weight249.30 g/mol
Exact Mass249.13
IUPAC Name1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile
SMILESCCCC(F)(F)c1cccc(C2(C#N)CCC2)c1
InChIInChI=1S/C15H17F2N/c1-2-7-15(16,17)13-6-3-5-12(10-13)14(11-18)8-4-9-14/h3,5-6,10H,2,4,7-9H2,1H3
InChIKeyLLDFYWNUVBCMBG-UHFFFAOYSA-N
XLogP4.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile (CID 116992950) is 1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile is CCCC(F)(F)c1cccc(C2(C#N)CCC2)c1.
What is the InChIKey of 1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile?
The InChIKey is LLDFYWNUVBCMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N/c1-2-7-15(16,17)13-6-3-5-12(10-13)14(11-18)8-4-9-14/h3,5-6,10H,2,4,7-9H2,1H3.
What are the key properties of 1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile?
1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile has a molecular weight of 249.30 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116992950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).