2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile

C12H13F2N — CID 116840569

IUPAC2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile
SMILESCCC(C)c1ccc(C(F)(F)C#N)cc1
InChIInChI=1S/C12H13F2N/c1-3-9(2)10-4-6-11(7-5-10)12(13,14)8-15/h4-7,9H,3H2,1-2H3
InChIKeyLCNBPSLKJJTCOE-UHFFFAOYSA-N
MW209.24 g/mol
LogP3.82
Rot. Bonds3

About 2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile

2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile (PubChem CID 116840569) has the molecular formula C12H13F2N and a molecular weight of 209.24 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile
PubChem CID116840569
Molecular FormulaC12H13F2N
Molecular Weight209.24 g/mol
Exact Mass209.10
IUPAC Name2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile
SMILESCCC(C)c1ccc(C(F)(F)C#N)cc1
InChIInChI=1S/C12H13F2N/c1-3-9(2)10-4-6-11(7-5-10)12(13,14)8-15/h4-7,9H,3H2,1-2H3
InChIKeyLCNBPSLKJJTCOE-UHFFFAOYSA-N
XLogP3.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 124509787
1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
1-butan-2-yl-4-(1,1,1-trifluoro-2-methoxypropan-2-yl)benzene
CID 20771639
2-(4-butan-2-ylphenyl)-1,1,1,3,3-pentafluoropropan-2-ol
CID 20756244
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
1-butan-2-yl-4-fluorobenzene
CID 11829648
2-(4-butan-2-ylphenyl)-2-methylpropan-1-amine
CID 82077217
2-ethyl-2-(4-propan-2-ylphenyl)butanenitrile
CID 55026495
CID 123774225
CID 123774225
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
1-butan-2-yl-4-[1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]benzene
CID 20771640
(3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 155351110

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile?
The IUPAC name of 2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile (CID 116840569) is 2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile?
The canonical SMILES for 2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile is CCC(C)c1ccc(C(F)(F)C#N)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile?
The InChIKey is LCNBPSLKJJTCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N/c1-3-9(2)10-4-6-11(7-5-10)12(13,14)8-15/h4-7,9H,3H2,1-2H3.
What are the key properties of 2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile?
2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile has a molecular weight of 209.24 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile is sourced from PubChem (CID 116840569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).