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

C16H12ClF3N2O3 — CID 108992359

IUPACmethyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N2O3/c1-25-14(23)9-3-2-4-11(7-9)21-15(24)22-13-6-5-10(17)8-12(13)16(18,19)20/h2-8H,1H3,(H2,21,22,24)
InChIKeyNIAVVVFDAPYBIB-UHFFFAOYSA-N
MW372.73 g/mol
LogP4.79
Rot. Bonds3

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

methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate (PubChem CID 108992359) has the molecular formula C16H12ClF3N2O3 and a molecular weight of 372.73 g/mol. Its IUPAC name is methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate
PubChem CID108992359
Molecular FormulaC16H12ClF3N2O3
Molecular Weight372.73 g/mol
Exact Mass372.05
IUPAC Namemethyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N2O3/c1-25-14(23)9-3-2-4-11(7-9)21-15(24)22-13-6-5-10(17)8-12(13)16(18,19)20/h2-8H,1H3,(H2,21,22,24)
InChIKeyNIAVVVFDAPYBIB-UHFFFAOYSA-N
XLogP4.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2-chlorophenyl)carbamoylamino]benzoate
CID 43404884
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)urea
CID 108866565
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 108894207
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103029050
methyl 3-[(3-chlorophenyl)carbamoylamino]-4-methylbenzoate
CID 2228342
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
N-(3-chlorophenyl)-N'-[4-chloro-2-(trifluoromethyl)phenyl]propanediamide
CID 108954992
methyl 3-[(2,4-dimethylphenyl)carbamoylamino]benzoate
CID 108991298
methyl 2-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 45493078
methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955199
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2,4-dimethoxyphenyl)urea
CID 108992212
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea
CID 108886509

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate (CID 108992359) is methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1.
What is the InChIKey of methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate?
The InChIKey is NIAVVVFDAPYBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3/c1-25-14(23)9-3-2-4-11(7-9)21-15(24)22-13-6-5-10(17)8-12(13)16(18,19)20/h2-8H,1H3,(H2,21,22,24).
What are the key properties of methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate?
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate has a molecular weight of 372.73 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 108992359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).