2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide

C11H8Br2ClF3N2O2 — CID 21423298

IUPAC2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide
SMILESO=C(NC(=O)C(Br)CBr)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H8Br2ClF3N2O2/c12-4-6(13)9(20)19-10(21)18-8-3-5(11(15,16)17)1-2-7(8)14/h1-3,6H,4H2,(H2,18,19,20,21)
InChIKeyAHNBHXWTCQYYEY-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.17
Rot. Bonds3

About 2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide

2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide (PubChem CID 21423298) has the molecular formula C11H8Br2ClF3N2O2 and a molecular weight of 452.45 g/mol. Its IUPAC name is 2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide.

Molecular Properties

Compound Name2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide
PubChem CID21423298
Molecular FormulaC11H8Br2ClF3N2O2
Molecular Weight452.45 g/mol
Exact Mass449.86
IUPAC Name2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide
SMILESO=C(NC(=O)C(Br)CBr)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H8Br2ClF3N2O2/c12-4-6(13)9(20)19-10(21)18-8-3-5(11(15,16)17)1-2-7(8)14/h1-3,6H,4H2,(H2,18,19,20,21)
InChIKeyAHNBHXWTCQYYEY-UHFFFAOYSA-N
XLogP4.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
1-(4-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17300332
(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
CID 80756053
1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087769
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea
CID 4689522
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-[(2-chlorophenyl)methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087720
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 17265299
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
4-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542425
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 108988234

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide?
The IUPAC name of 2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide (CID 21423298) is 2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide.
What is the SMILES notation for 2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide?
The canonical SMILES for 2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide is O=C(NC(=O)C(Br)CBr)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide?
The InChIKey is AHNBHXWTCQYYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2ClF3N2O2/c12-4-6(13)9(20)19-10(21)18-8-3-5(11(15,16)17)1-2-7(8)14/h1-3,6H,4H2,(H2,18,19,20,21).
What are the key properties of 2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide?
2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide has a molecular weight of 452.45 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide is sourced from PubChem (CID 21423298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).