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

C15H11F3O2 — CID 1393419

IUPACmethyl 4-[3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F3O2/c1-20-14(19)11-7-5-10(6-8-11)12-3-2-4-13(9-12)15(16,17)18/h2-9H,1H3
InChIKeyQEJLGUUJIJBMOO-UHFFFAOYSA-N
MW280.25 g/mol
LogP4.16
Rot. Bonds2

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

methyl 4-[3-(trifluoromethyl)phenyl]benzoate (PubChem CID 1393419) has the molecular formula C15H11F3O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is methyl 4-[3-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(trifluoromethyl)phenyl]benzoate
PubChem CID1393419
Molecular FormulaC15H11F3O2
Molecular Weight280.25 g/mol
Exact Mass280.07
IUPAC Namemethyl 4-[3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F3O2/c1-20-14(19)11-7-5-10(6-8-11)12-3-2-4-13(9-12)15(16,17)18/h2-9H,1H3
InChIKeyQEJLGUUJIJBMOO-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
methyl N-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]carbamate
CID 134800899
2-(methylamino)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanone
CID 146409402
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 138972698
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate
CID 171392128
methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate
CID 160898389
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
CID 118820898

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-[3-(trifluoromethyl)phenyl]benzoate (CID 1393419) is methyl 4-[3-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[3-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[3-(trifluoromethyl)phenyl]benzoate?
The InChIKey is QEJLGUUJIJBMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2/c1-20-14(19)11-7-5-10(6-8-11)12-3-2-4-13(9-12)15(16,17)18/h2-9H,1H3.
What are the key properties of methyl 4-[3-(trifluoromethyl)phenyl]benzoate?
methyl 4-[3-(trifluoromethyl)phenyl]benzoate has a molecular weight of 280.25 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 1393419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).