ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate

C16H14ClF3O2 — CID 159632933

IUPACethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(Cl)CC(c2ccccc2C(F)(F)F)=C1C
InChIInChI=1S/C16H14ClF3O2/c1-3-22-15(21)14-9(2)11(8-13(14)17)10-6-4-5-7-12(10)16(18,19)20/h4-7H,3,8H2,1-2H3
InChIKeyMPJAVKCXTGYWFP-UHFFFAOYSA-N
MW330.73 g/mol
LogP4.94
Rot. Bonds3

About ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate

ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate (PubChem CID 159632933) has the molecular formula C16H14ClF3O2 and a molecular weight of 330.73 g/mol. Its IUPAC name is ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate
PubChem CID159632933
Molecular FormulaC16H14ClF3O2
Molecular Weight330.73 g/mol
Exact Mass330.06
IUPAC Nameethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(Cl)CC(c2ccccc2C(F)(F)F)=C1C
InChIInChI=1S/C16H14ClF3O2/c1-3-22-15(21)14-9(2)11(8-13(14)17)10-6-4-5-7-12(10)16(18,19)20/h4-7H,3,8H2,1-2H3
InChIKeyMPJAVKCXTGYWFP-UHFFFAOYSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-chloro-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 134442918
ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 59807541
ethyl 5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 116526140
ethyl 4-oxo-6-[2-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylate
CID 59015787
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
ethyl 2-chloroimidazo[1,5-a]pyrimidine-8-carboxylate;ethyl 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylate
CID 158037797
ethyl 2-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 80573515
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
ethyl 2-amino-6-[2-(trifluoromethyl)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
CID 138496931
ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
CID 170885356
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate (CID 159632933) is ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate is CCOC(=O)C1=C(Cl)CC(c2ccccc2C(F)(F)F)=C1C.
What is the InChIKey of ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate?
The InChIKey is MPJAVKCXTGYWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3O2/c1-3-22-15(21)14-9(2)11(8-13(14)17)10-6-4-5-7-12(10)16(18,19)20/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate?
ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate has a molecular weight of 330.73 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-methyl-4-[2-(trifluoromethyl)phenyl]cyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 159632933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).