ethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate

C14H14F3NO2 — CID 134964678

IUPACethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate
SMILESCCOC(=O)c1ccc(C#N)cc1CCCC(F)(F)F
InChIInChI=1S/C14H14F3NO2/c1-2-20-13(19)12-6-5-10(9-18)8-11(12)4-3-7-14(15,16)17/h5-6,8H,2-4,7H2,1H3
InChIKeyPDRMFITVIYVVBP-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.62
Rot. Bonds5

About ethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate

ethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate (PubChem CID 134964678) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is ethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate
PubChem CID134964678
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Nameethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate
SMILESCCOC(=O)c1ccc(C#N)cc1CCCC(F)(F)F
InChIInChI=1S/C14H14F3NO2/c1-2-20-13(19)12-6-5-10(9-18)8-11(12)4-3-7-14(15,16)17/h5-6,8H,2-4,7H2,1H3
InChIKeyPDRMFITVIYVVBP-UHFFFAOYSA-N
XLogP3.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-Trimethylbenzoic acid methyl ester
CID 519982
Methyl 4-cyanobenzoate
CID 70791
Ethyl 4-cyanobenzoate
CID 81589
Ethyl 2,4,6-trimethylbenzoate
CID 74465
Benzoic acid, 3-cyano-, methyl ester
CID 83554
1,4-Benzenedicarboxylic acid, 2-methyl-, 1,4-dimethyl ester
CID 84245
Methyl 2-cyanobenzoate
CID 582554
Methyl 2,4-dimethylbenzoate
CID 32031
Benzoic acid, 3,4-dimethyl-, ethyl ester
CID 141790
Methyl 3,4-dimethylbenzoate
CID 520902
5-Cyano-2-methylbenzoic acid
CID 10374725
Benzoic acid, 3-(trifluoromethyl)-, ethyl ester
CID 144790

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate?
The IUPAC name of ethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate (CID 134964678) is ethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate.
What is the SMILES notation for ethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate?
The canonical SMILES for ethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate is CCOC(=O)c1ccc(C#N)cc1CCCC(F)(F)F.
What is the InChIKey of ethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate?
The InChIKey is PDRMFITVIYVVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-2-20-13(19)12-6-5-10(9-18)8-11(12)4-3-7-14(15,16)17/h5-6,8H,2-4,7H2,1H3.
What are the key properties of ethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate?
ethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate has a molecular weight of 285.27 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-(4,4,4-trifluorobutyl)benzoate is sourced from PubChem (CID 134964678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).