N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide

C15H11BrClF3N2O — CID 113232495

IUPACN-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cccc(CNc2cc(Br)ccc2Cl)c1)C(F)(F)F
InChIInChI=1S/C15H11BrClF3N2O/c16-10-4-5-12(17)13(7-10)21-8-9-2-1-3-11(6-9)22-14(23)15(18,19)20/h1-7,21H,8H2,(H,22,23)
InChIKeyPYABNAZVXSLSTL-UHFFFAOYSA-N
MW407.62 g/mol
LogP5.22
Rot. Bonds4

About N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide

N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 113232495) has the molecular formula C15H11BrClF3N2O and a molecular weight of 407.62 g/mol. Its IUPAC name is N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID113232495
Molecular FormulaC15H11BrClF3N2O
Molecular Weight407.62 g/mol
Exact Mass405.97
IUPAC NameN-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cccc(CNc2cc(Br)ccc2Cl)c1)C(F)(F)F
InChIInChI=1S/C15H11BrClF3N2O/c16-10-4-5-12(17)13(7-10)21-8-9-2-1-3-11(6-9)22-14(23)15(18,19)20/h1-7,21H,8H2,(H,22,23)
InChIKeyPYABNAZVXSLSTL-UHFFFAOYSA-N
XLogP5.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.62
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[(2-chloro-4-fluoro-5-methylanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 112734595
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805
N-[3-[(2-ethoxyanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113225288
N-[3-[(2,2-dimethylpropylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 61167213
N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113341062
2-(5-bromo-2-chloroanilino)-N-(3-fluorophenyl)acetamide
CID 62914693
4-(4-bromo-2-chlorophenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933284
N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]propanamide
CID 108934568
N-[3-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 65312736
3-(3-bromophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]propanamide
CID 108933360
N-[3-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 114262654
4-[(5-bromo-2-chloroanilino)methyl]-2-fluorophenol
CID 107685767

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide (CID 113232495) is N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide is O=C(Nc1cccc(CNc2cc(Br)ccc2Cl)c1)C(F)(F)F.
What is the InChIKey of N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is PYABNAZVXSLSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClF3N2O/c16-10-4-5-12(17)13(7-10)21-8-9-2-1-3-11(6-9)22-14(23)15(18,19)20/h1-7,21H,8H2,(H,22,23).
What are the key properties of N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide?
N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 407.62 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 113232495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).