methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate

C15H10ClF3O2 — CID 66718347

IUPACmethyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C15H10ClF3O2/c1-21-14(20)9-6-7-11(13(16)8-9)10-4-2-3-5-12(10)15(17,18)19/h2-8H,1H3
InChIKeyBONKFTXCJGKSKF-UHFFFAOYSA-N
MW314.69 g/mol
LogP4.81
Rot. Bonds2

About methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate

methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate (PubChem CID 66718347) has the molecular formula C15H10ClF3O2 and a molecular weight of 314.69 g/mol. Its IUPAC name is methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
PubChem CID66718347
Molecular FormulaC15H10ClF3O2
Molecular Weight314.69 g/mol
Exact Mass314.03
IUPAC Namemethyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C15H10ClF3O2/c1-21-14(20)9-6-7-11(13(16)8-9)10-4-2-3-5-12(10)15(17,18)19/h2-8H,1H3
InChIKeyBONKFTXCJGKSKF-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.69
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
4-chloro-3-[2-(trifluoromethyl)phenyl]benzoyl chloride
CID 134630869
3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride
CID 134617336
methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate
CID 14593436
methyl 6-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635594
methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate
CID 118525838
methyl 5-chloro-3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635499
methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
CID 118846081
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate
CID 167314119
methyl 3-chloro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]benzoate
CID 172585882
methyl 3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634494
methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate
CID 11164163

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate (CID 66718347) is methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(-c2ccccc2C(F)(F)F)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate?
The InChIKey is BONKFTXCJGKSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3O2/c1-21-14(20)9-6-7-11(13(16)8-9)10-4-2-3-5-12(10)15(17,18)19/h2-8H,1H3.
What are the key properties of methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate?
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate has a molecular weight of 314.69 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 66718347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).