2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide

C11H10BrCl2F3N2O — CID 107788898

IUPAC2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Nc1ccc(Br)c(Cl)c1Cl)C(=O)NCC(F)(F)F
InChIInChI=1S/C11H10BrCl2F3N2O/c1-5(10(20)18-4-11(15,16)17)19-7-3-2-6(12)8(13)9(7)14/h2-3,5,19H,4H2,1H3,(H,18,20)
InChIKeySHXMSEUWUXQCSN-UHFFFAOYSA-N
MW394.02 g/mol
LogP4.23
Rot. Bonds4

About 2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide

2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 107788898) has the molecular formula C11H10BrCl2F3N2O and a molecular weight of 394.02 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID107788898
Molecular FormulaC11H10BrCl2F3N2O
Molecular Weight394.02 g/mol
Exact Mass391.93
IUPAC Name2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Nc1ccc(Br)c(Cl)c1Cl)C(=O)NCC(F)(F)F
InChIInChI=1S/C11H10BrCl2F3N2O/c1-5(10(20)18-4-11(15,16)17)19-7-3-2-6(12)8(13)9(7)14/h2-3,5,19H,4H2,1H3,(H,18,20)
InChIKeySHXMSEUWUXQCSN-UHFFFAOYSA-N
XLogP4.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.02
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide (CID 107788898) is 2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide is CC(Nc1ccc(Br)c(Cl)c1Cl)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is SHXMSEUWUXQCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2F3N2O/c1-5(10(20)18-4-11(15,16)17)19-7-3-2-6(12)8(13)9(7)14/h2-3,5,19H,4H2,1H3,(H,18,20).
What are the key properties of 2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide?
2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 394.02 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dichloroanilino)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 107788898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).