ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate

C14H15F2NO2 — CID 177428677

IUPACethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate
SMILESCCOC(=O)CC(C)C(F)(F)c1ccccc1C#N
InChIInChI=1S/C14H15F2NO2/c1-3-19-13(18)8-10(2)14(15,16)12-7-5-4-6-11(12)9-17/h4-7,10H,3,8H2,1-2H3
InChIKeyIPXUHHZEYPTPKL-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.24
Rot. Bonds5

About ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate

ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate (PubChem CID 177428677) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate
PubChem CID177428677
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Nameethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate
SMILESCCOC(=O)CC(C)C(F)(F)c1ccccc1C#N
InChIInChI=1S/C14H15F2NO2/c1-3-19-13(18)8-10(2)14(15,16)12-7-5-4-6-11(12)9-17/h4-7,10H,3,8H2,1-2H3
InChIKeyIPXUHHZEYPTPKL-UHFFFAOYSA-N
XLogP3.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
ethyl 2-(2-cyanophenyl)-2-methylbutanoate
CID 117047728
diethyl propanedioate;2-(methylamino)benzonitrile
CID 54031601
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897441
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
CID 23504088
ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate
CID 171898085
ethyl 2-(2-cyanophenyl)-2-hydroxyacetate
CID 75251664
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate?
The IUPAC name of ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate (CID 177428677) is ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate.
What is the SMILES notation for ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate?
The canonical SMILES for ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate is CCOC(=O)CC(C)C(F)(F)c1ccccc1C#N.
What is the InChIKey of ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate?
The InChIKey is IPXUHHZEYPTPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c1-3-19-13(18)8-10(2)14(15,16)12-7-5-4-6-11(12)9-17/h4-7,10H,3,8H2,1-2H3.
What are the key properties of ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate?
ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate has a molecular weight of 267.27 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate is sourced from PubChem (CID 177428677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).