3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile

C11H11F2N — CID 116840682

IUPAC3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile
SMILESCc1ccc(C(F)(F)CC#N)cc1C
InChIInChI=1S/C11H11F2N/c1-8-3-4-10(7-9(8)2)11(12,13)5-6-14/h3-4,7H,5H2,1-2H3
InChIKeyOTFSYSAQSMOHHZ-UHFFFAOYSA-N
MW195.21 g/mol
LogP3.31
Rot. Bonds2

About 3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile

3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile (PubChem CID 116840682) has the molecular formula C11H11F2N and a molecular weight of 195.21 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile
PubChem CID116840682
Molecular FormulaC11H11F2N
Molecular Weight195.21 g/mol
Exact Mass195.09
IUPAC Name3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile
SMILESCc1ccc(C(F)(F)CC#N)cc1C
InChIInChI=1S/C11H11F2N/c1-8-3-4-10(7-9(8)2)11(12,13)5-6-14/h3-4,7H,5H2,1-2H3
InChIKeyOTFSYSAQSMOHHZ-UHFFFAOYSA-N
XLogP3.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile?
The IUPAC name of 3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile (CID 116840682) is 3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile?
The canonical SMILES for 3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile is Cc1ccc(C(F)(F)CC#N)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile?
The InChIKey is OTFSYSAQSMOHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N/c1-8-3-4-10(7-9(8)2)11(12,13)5-6-14/h3-4,7H,5H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile?
3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile has a molecular weight of 195.21 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile is sourced from PubChem (CID 116840682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).