ethyl 3-chloro-5-(trifluoromethyl)benzoate

C10H8ClF3O2 — CID 46311318

IUPACethyl 3-chloro-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8ClF3O2/c1-2-16-9(15)6-3-7(10(12,13)14)5-8(11)4-6/h3-5H,2H2,1H3
InChIKeyCJYIMOZQWMRYLA-UHFFFAOYSA-N
MW252.62 g/mol
LogP3.54
Rot. Bonds2

About ethyl 3-chloro-5-(trifluoromethyl)benzoate

ethyl 3-chloro-5-(trifluoromethyl)benzoate (PubChem CID 46311318) has the molecular formula C10H8ClF3O2 and a molecular weight of 252.62 g/mol. Its IUPAC name is ethyl 3-chloro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-5-(trifluoromethyl)benzoate
PubChem CID46311318
Molecular FormulaC10H8ClF3O2
Molecular Weight252.62 g/mol
Exact Mass252.02
IUPAC Nameethyl 3-chloro-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8ClF3O2/c1-2-16-9(15)6-3-7(10(12,13)14)5-8(11)4-6/h3-5H,2H2,1H3
InChIKeyCJYIMOZQWMRYLA-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
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ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate
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2-methoxyethyl 3-tert-butyl-5-chlorobenzoate
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ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate
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ethyl 3-azido-5-chlorobenzoate
CID 150920068
(4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate
CID 91649843
ethyl 3-amino-5-tert-butylbenzoate
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CID 118033133

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-chloro-5-(trifluoromethyl)benzoate (CID 46311318) is ethyl 3-chloro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-chloro-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-chloro-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-chloro-5-(trifluoromethyl)benzoate?
The InChIKey is CJYIMOZQWMRYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O2/c1-2-16-9(15)6-3-7(10(12,13)14)5-8(11)4-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-chloro-5-(trifluoromethyl)benzoate?
ethyl 3-chloro-5-(trifluoromethyl)benzoate has a molecular weight of 252.62 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 46311318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).