2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile

C14H17F2N — CID 116992180

IUPAC2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile
SMILESCCCC(F)(F)c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C14H17F2N/c1-4-9-14(15,16)12-7-5-11(6-8-12)13(2,3)10-17/h5-8H,4,9H2,1-3H3
InChIKeyGPUPMUFMNSIWKB-UHFFFAOYSA-N
MW237.29 g/mol
LogP4.38
Rot. Bonds4

About 2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile

2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile (PubChem CID 116992180) has the molecular formula C14H17F2N and a molecular weight of 237.29 g/mol. Its IUPAC name is 2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile
PubChem CID116992180
Molecular FormulaC14H17F2N
Molecular Weight237.29 g/mol
Exact Mass237.13
IUPAC Name2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile
SMILESCCCC(F)(F)c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C14H17F2N/c1-4-9-14(15,16)12-7-5-11(6-8-12)13(2,3)10-17/h5-8H,4,9H2,1-3H3
InChIKeyGPUPMUFMNSIWKB-UHFFFAOYSA-N
XLogP4.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile (CID 116992180) is 2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile is CCCC(F)(F)c1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of 2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile?
The InChIKey is GPUPMUFMNSIWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N/c1-4-9-14(15,16)12-7-5-11(6-8-12)13(2,3)10-17/h5-8H,4,9H2,1-3H3.
What are the key properties of 2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile?
2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile has a molecular weight of 237.29 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 116992180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).