methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate

C10H5ClF6O2 — CID 134645652

IUPACmethyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Cl)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H5ClF6O2/c1-19-8(18)4-2-3-5(11)7(10(15,16)17)6(4)9(12,13)14/h2-3H,1H3
InChIKeyCYJPTZOCFBMDPH-UHFFFAOYSA-N
MW306.59 g/mol
LogP4.16
Rot. Bonds1

About methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate

methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate (PubChem CID 134645652) has the molecular formula C10H5ClF6O2 and a molecular weight of 306.59 g/mol. Its IUPAC name is methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
PubChem CID134645652
Molecular FormulaC10H5ClF6O2
Molecular Weight306.59 g/mol
Exact Mass305.99
IUPAC Namemethyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Cl)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H5ClF6O2/c1-19-8(18)4-2-3-5(11)7(10(15,16)17)6(4)9(12,13)14/h2-3H,1H3
InChIKeyCYJPTZOCFBMDPH-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3,6-dichloro-2-(trifluoromethyl)benzoate
CID 167314115
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668
methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
CID 67352846
methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate
CID 134638367
methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133097681
methyl 4-amino-3-bromo-2-(trifluoromethyl)benzoate
CID 131398769
methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate
CID 170996251
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 3-iodo-2-(trifluoromethyl)benzoate
CID 91882314
ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
CID 171030025
methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
CID 134646250
1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 118827634

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate (CID 134645652) is methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate is COC(=O)c1ccc(Cl)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate?
The InChIKey is CYJPTZOCFBMDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF6O2/c1-19-8(18)4-2-3-5(11)7(10(15,16)17)6(4)9(12,13)14/h2-3H,1H3.
What are the key properties of methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate?
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate has a molecular weight of 306.59 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 134645652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).