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

C16H10F6O2 — CID 134630678

IUPACmethyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cccc(C(F)(F)F)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F6O2/c1-24-14(23)11-3-2-4-12(16(20,21)22)13(11)9-5-7-10(8-6-9)15(17,18)19/h2-8H,1H3
InChIKeyFRBZWQLCOZQPHF-UHFFFAOYSA-N
MW348.24 g/mol
LogP5.18
Rot. Bonds2

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

methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 134630678) has the molecular formula C16H10F6O2 and a molecular weight of 348.24 g/mol. Its IUPAC name is methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID134630678
Molecular FormulaC16H10F6O2
Molecular Weight348.24 g/mol
Exact Mass348.06
IUPAC Namemethyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cccc(C(F)(F)F)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F6O2/c1-24-14(23)11-3-2-4-12(16(20,21)22)13(11)9-5-7-10(8-6-9)15(17,18)19/h2-8H,1H3
InChIKeyFRBZWQLCOZQPHF-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.24
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]benzoate
CID 134623083
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1H-pyridine-4-carboxylate
CID 133092068
1,3-bis(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzene
CID 119000485
methyl 3-(pyridine-2-carbonylamino)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 139944293
methyl 2-hydrazinyl-3-(trifluoromethyl)benzoate
CID 170909561
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
methyl 4,5-difluoro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 118835382
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 2-(3,5-dichlorophenyl)-3-fluorobenzoate
CID 134623804
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743551

Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate (CID 134630678) is methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate is COC(=O)c1cccc(C(F)(F)F)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is FRBZWQLCOZQPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O2/c1-24-14(23)11-3-2-4-12(16(20,21)22)13(11)9-5-7-10(8-6-9)15(17,18)19/h2-8H,1H3.
What are the key properties of methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate?
methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 348.24 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 134630678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).