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

C16H13F3O2 — CID 67169724

IUPACmethyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(C)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3O2/c1-10-6-7-12(15(20)21-2)9-14(10)11-4-3-5-13(8-11)16(17,18)19/h3-9H,1-2H3
InChIKeyAYNXKFGWZZCMCB-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.47
Rot. Bonds2

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

methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate (PubChem CID 67169724) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
PubChem CID67169724
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Namemethyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(C)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3O2/c1-10-6-7-12(15(20)21-2)9-14(10)11-4-3-5-13(8-11)16(17,18)19/h3-9H,1-2H3
InChIKeyAYNXKFGWZZCMCB-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 67170979
methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
CID 134622903
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
3-(3-aminophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 69043668
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid
CID 87430681
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 133089907
methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate
CID 171392128
N-[[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]ethanamine
CID 105408643

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate (CID 67169724) is methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(C)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate?
The InChIKey is AYNXKFGWZZCMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c1-10-6-7-12(15(20)21-2)9-14(10)11-4-3-5-13(8-11)16(17,18)19/h3-9H,1-2H3.
What are the key properties of methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate?
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate has a molecular weight of 294.27 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 67169724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).