[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate

C22H15BrF3NO3 — CID 118726994

IUPAC[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Br)cc2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H15BrF3NO3/c1-13-2-4-14(5-3-13)21(29)30-19-11-8-16(23)12-18(19)20(28)27-17-9-6-15(7-10-17)22(24,25)26/h2-12H,1H3,(H,27,28)
InChIKeyLVMLRFARTCMLAS-UHFFFAOYSA-N
MW478.26 g/mol
LogP6.25
Rot. Bonds4

About [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate

[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate (PubChem CID 118726994) has the molecular formula C22H15BrF3NO3 and a molecular weight of 478.26 g/mol. Its IUPAC name is [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate
PubChem CID118726994
Molecular FormulaC22H15BrF3NO3
Molecular Weight478.26 g/mol
Exact Mass477.02
IUPAC Name[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Br)cc2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H15BrF3NO3/c1-13-2-4-14(5-3-13)21(29)30-19-11-8-16(23)12-18(19)20(28)27-17-9-6-15(7-10-17)22(24,25)26/h2-12H,1H3,(H,27,28)
InChIKeyLVMLRFARTCMLAS-UHFFFAOYSA-N
XLogP6.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.26
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Benzofurane-7-carboxamide, 2,3-dihydro-5-bromo-N-(3-trifluoromethylphenyl)-
CID 614539
[2-[(4-bromophenyl)carbamoyl]phenyl] Acetate
CID 3363736
5-Bromo-N-(3-methylphenyl)-2-[(phenylmethyl)oxy]benzamide
CID 51356954
5-Bromo-N-(3-chlorophenyl)-2-[(phenylmethyl)oxy]benzamide
CID 51356955
5-Bromo-N-(3-fluorophenyl)-2-[(phenylmethyl)oxy]benzamide
CID 69936228
5-Bromo-N-[3-(methyloxy)phenyl]-2-[(phenylmethyl)oxy]benzamide
CID 69936275
5-bromo-2-methoxy-N-(3-methylphenyl)benzamide
CID 880502
5-bromo-2-ethoxy-N-{4-[(isobutylamino)carbonyl]phenyl}benzamide
CID 1026561
5-bromo-2-methoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 1297608
N-2-biphenylyl-5-bromo-2-methoxybenzamide
CID 1300987
3-bromo-N-(4-methyl-2-oxo-1-benzopyran-7-yl)benzamide
CID 2675737
4-bromo-2-[(2,4-difluoroanilino)carbonyl]phenyl N,N-diethylcarbamate
CID 2804728

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate (CID 118726994) is [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(Br)cc2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate?
The InChIKey is LVMLRFARTCMLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3NO3/c1-13-2-4-14(5-3-13)21(29)30-19-11-8-16(23)12-18(19)20(28)27-17-9-6-15(7-10-17)22(24,25)26/h2-12H,1H3,(H,27,28).
What are the key properties of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate?
[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate has a molecular weight of 478.26 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 118726994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).