methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate

C9H5ClF4O2 — CID 134646250

IUPACmethyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(Cl)c1F
InChIInChI=1S/C9H5ClF4O2/c1-16-8(15)4-2-3-5(9(12,13)14)6(10)7(4)11/h2-3H,1H3
InChIKeySGBMVPCCTBUFAS-UHFFFAOYSA-N
MW256.58 g/mol
LogP3.28
Rot. Bonds1

About methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate

methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate (PubChem CID 134646250) has the molecular formula C9H5ClF4O2 and a molecular weight of 256.58 g/mol. Its IUPAC name is methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
PubChem CID134646250
Molecular FormulaC9H5ClF4O2
Molecular Weight256.58 g/mol
Exact Mass255.99
IUPAC Namemethyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(Cl)c1F
InChIInChI=1S/C9H5ClF4O2/c1-16-8(15)4-2-3-5(9(12,13)14)6(10)7(4)11/h2-3H,1H3
InChIKeySGBMVPCCTBUFAS-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.58
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate
CID 170996074
3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
CID 86277703
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
2-[amino(methyl)amino]-1-[3-chloro-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 141180103
methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate
CID 134638367
methyl 2-iodo-3,4-bis(trifluoromethyl)benzoate
CID 134638396
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668
methyl 2-[2-chloro-3-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 171030057
methyl 2-fluoro-3-methyl-4-sulfanylbenzoate
CID 174287296

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate (CID 134646250) is methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(Cl)c1F.
What is the InChIKey of methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate?
The InChIKey is SGBMVPCCTBUFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF4O2/c1-16-8(15)4-2-3-5(9(12,13)14)6(10)7(4)11/h2-3H,1H3.
What are the key properties of methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate?
methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate has a molecular weight of 256.58 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 134646250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).