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

C22H12BrF6NO3 — CID 118726995

IUPAC[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc(Br)cc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H12BrF6NO3/c23-15-7-10-18(33-20(32)12-1-3-13(4-2-12)21(24,25)26)17(11-15)19(31)30-16-8-5-14(6-9-16)22(27,28)29/h1-11H,(H,30,31)
InChIKeyPJKNIUDWWWMVRR-UHFFFAOYSA-N
MW532.23 g/mol
LogP6.96
Rot. Bonds4

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

[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 118726995) has the molecular formula C22H12BrF6NO3 and a molecular weight of 532.23 g/mol. Its IUPAC name is [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-(trifluoromethyl)benzoate
PubChem CID118726995
Molecular FormulaC22H12BrF6NO3
Molecular Weight532.23 g/mol
Exact Mass530.99
IUPAC Name[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc(Br)cc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H12BrF6NO3/c23-15-7-10-18(33-20(32)12-1-3-13(4-2-12)21(24,25)26)17(11-15)19(31)30-16-8-5-14(6-9-16)22(27,28)29/h1-11H,(H,30,31)
InChIKeyPJKNIUDWWWMVRR-UHFFFAOYSA-N
XLogP6.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.23
LogP ≤ 56.96
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-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
(S)-4-Bromo-2-(4-(trifluoromethyl)phenylcarbamoyl)phenyl2-acetamido-3-phenylpropanoate
CID 50908180

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-(trifluoromethyl)benzoate (CID 118726995) is [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-(trifluoromethyl)benzoate is O=C(Oc1ccc(Br)cc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-(trifluoromethyl)benzoate?
The InChIKey is PJKNIUDWWWMVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrF6NO3/c23-15-7-10-18(33-20(32)12-1-3-13(4-2-12)21(24,25)26)17(11-15)19(31)30-16-8-5-14(6-9-16)22(27,28)29/h1-11H,(H,30,31).
What are the key properties of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-(trifluoromethyl)benzoate?
[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 532.23 g/mol, XLogP of 6.96, 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-(trifluoromethyl)benzoate is sourced from PubChem (CID 118726995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).