2,2,2-trifluoroethyl 2-chlorobenzoate

C9H6ClF3O2 — CID 22149761

IUPAC2,2,2-trifluoroethyl 2-chlorobenzoate
SMILESO=C(OCC(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C9H6ClF3O2/c10-7-4-2-1-3-6(7)8(14)15-5-9(11,12)13/h1-4H,5H2
InChIKeySGBIKVCAPWKMII-UHFFFAOYSA-N
MW238.59 g/mol
LogP3.06
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-chlorobenzoate

2,2,2-trifluoroethyl 2-chlorobenzoate (PubChem CID 22149761) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-chlorobenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-chlorobenzoate
PubChem CID22149761
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Name2,2,2-trifluoroethyl 2-chlorobenzoate
SMILESO=C(OCC(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C9H6ClF3O2/c10-7-4-2-1-3-6(7)8(14)15-5-9(11,12)13/h1-4H,5H2
InChIKeySGBIKVCAPWKMII-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Chlorobenzoic Acid
CID 8374
Methyl 2,5-dichlorobenzoate
CID 17947
Methyl 2-chlorobenzoate
CID 11895
Methyl 4-chlorobenzoate
CID 14307
2-Chloro-6-fluorobenzoic acid
CID 67947
Methyl 3-chlorobenzoate
CID 17946
Ethyl 4-chlorobenzoate
CID 81785
2-Chloro-5-fluorobenzoic acid
CID 302888
Benzoic acid, 2,4-difluoro-, ethyl ester
CID 2737170
Methyl 3,5-dichlorobenzoate
CID 76192
Benzoic acid, 2,4-dichloro-, ethyl ester
CID 42026
Ethyl 3-chlorobenzoate
CID 70785

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-chlorobenzoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-chlorobenzoate (CID 22149761) is 2,2,2-trifluoroethyl 2-chlorobenzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-chlorobenzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-chlorobenzoate is O=C(OCC(F)(F)F)c1ccccc1Cl.
What is the InChIKey of 2,2,2-trifluoroethyl 2-chlorobenzoate?
The InChIKey is SGBIKVCAPWKMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c10-7-4-2-1-3-6(7)8(14)15-5-9(11,12)13/h1-4H,5H2.
What are the key properties of 2,2,2-trifluoroethyl 2-chlorobenzoate?
2,2,2-trifluoroethyl 2-chlorobenzoate has a molecular weight of 238.59 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-chlorobenzoate is sourced from PubChem (CID 22149761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).