N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide

C16H14BrCl3N2O — CID 27340129

IUPACN-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C16H14BrCl3N2O/c1-10-3-2-4-11(9-10)14(23)22-15(16(18,19)20)21-13-7-5-12(17)6-8-13/h2-9,15,21H,1H3,(H,22,23)/t15-/m1/s1
InChIKeyQPQFRXJMDBBAPZ-OAHLLOKOSA-N
MW436.56 g/mol
LogP5.30
Rot. Bonds4

About N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide

N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide (PubChem CID 27340129) has the molecular formula C16H14BrCl3N2O and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide
PubChem CID27340129
Molecular FormulaC16H14BrCl3N2O
Molecular Weight436.56 g/mol
Exact Mass433.94
IUPAC NameN-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C16H14BrCl3N2O/c1-10-3-2-4-11(9-10)14(23)22-15(16(18,19)20)21-13-7-5-12(17)6-8-13/h2-9,15,21H,1H3,(H,22,23)/t15-/m1/s1
InChIKeyQPQFRXJMDBBAPZ-OAHLLOKOSA-N
XLogP5.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 3090269
3-methyl-N-[(1R)-2,2,2-trichloro-1-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 7060501
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4510688
N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 31725847
3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide
CID 18879589
3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide
CID 4231231
2-methoxy-N-[2,2,2-trichloro-1-(3-methylanilino)ethyl]benzamide
CID 3092691
N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide
CID 170860788
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 2252592
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
3-methyl-N-[(1S)-2,2,2-trichloro-1-(cycloheptylidenecarbamothioylamino)ethyl]benzamide
CID 92837364

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide?
The IUPAC name of N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide (CID 27340129) is N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide?
The InChIKey is QPQFRXJMDBBAPZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14BrCl3N2O/c1-10-3-2-4-11(9-10)14(23)22-15(16(18,19)20)21-13-7-5-12(17)6-8-13/h2-9,15,21H,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide?
N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide has a molecular weight of 436.56 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide is sourced from PubChem (CID 27340129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).