methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate

C15H10ClF3O2 — CID 75488414

IUPACmethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3O2/c1-21-14(20)11-6-10(7-12(8-11)15(17,18)19)9-2-4-13(16)5-3-9/h2-8H,1H3
InChIKeyBKKPTJGQNMVVFH-UHFFFAOYSA-N
MW314.69 g/mol
LogP4.81
Rot. Bonds2

About methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate

methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate (PubChem CID 75488414) has the molecular formula C15H10ClF3O2 and a molecular weight of 314.69 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
PubChem CID75488414
Molecular FormulaC15H10ClF3O2
Molecular Weight314.69 g/mol
Exact Mass314.03
IUPAC Namemethyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H10ClF3O2/c1-21-14(20)11-6-10(7-12(8-11)15(17,18)19)9-2-4-13(16)5-3-9/h2-8H,1H3
InChIKeyBKKPTJGQNMVVFH-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-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate
CID 75488208
methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate
CID 102301048
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
CID 75488137
methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate
CID 160898389
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134634001
3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate
CID 171392128

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate (CID 75488414) is methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate is COC(=O)c1cc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate?
The InChIKey is BKKPTJGQNMVVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3O2/c1-21-14(20)11-6-10(7-12(8-11)15(17,18)19)9-2-4-13(16)5-3-9/h2-8H,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate?
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)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-(4-chlorophenyl)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 75488414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).