methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate

C16H12F3NO3 — CID 108785392

IUPACmethyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3NO3/c1-23-15(22)11-7-3-2-6-10(11)14(21)20-13-9-5-4-8-12(13)16(17,18)19/h2-9H,1H3,(H,20,21)
InChIKeyHQZKOSVDQVTCQF-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.74
Rot. Bonds3

About methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate

methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate (PubChem CID 108785392) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate
PubChem CID108785392
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Namemethyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3NO3/c1-23-15(22)11-7-3-2-6-10(11)14(21)20-13-9-5-4-8-12(13)16(17,18)19/h2-9H,1H3,(H,20,21)
InChIKeyHQZKOSVDQVTCQF-UHFFFAOYSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(trifluoromethyl)benzoate
CID 2775578
N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 1278699
2-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 103857081
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
2-[(3-methylbenzoyl)amino]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 9172409
2-[methyl(methylsulfonyl)amino]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 27001436
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
2,4-difluoro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 8896585
2-amino-5-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 62511382
2,3-dimethyl-N-[2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 110860798

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate (CID 108785392) is methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate?
The InChIKey is HQZKOSVDQVTCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c1-23-15(22)11-7-3-2-6-10(11)14(21)20-13-9-5-4-8-12(13)16(17,18)19/h2-9H,1H3,(H,20,21).
What are the key properties of methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate?
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate has a molecular weight of 323.27 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 108785392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).