N-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H10BrCl2F3N2O — CID 107790277

IUPACN-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1Cl)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H10BrCl2F3N2O/c13-6-1-2-7(9(15)8(6)14)20-10(21)11(12(16,17)18)3-4-19-5-11/h1-2,19H,3-5H2,(H,20,21)
InChIKeyWCCAURQNCCPBER-UHFFFAOYSA-N
MW406.03 g/mol
LogP4.24
Rot. Bonds2

About N-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 107790277) has the molecular formula C12H10BrCl2F3N2O and a molecular weight of 406.03 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID107790277
Molecular FormulaC12H10BrCl2F3N2O
Molecular Weight406.03 g/mol
Exact Mass403.93
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1Cl)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H10BrCl2F3N2O/c13-6-1-2-7(9(15)8(6)14)20-10(21)11(12(16,17)18)3-4-19-5-11/h1-2,19H,3-5H2,(H,20,21)
InChIKeyWCCAURQNCCPBER-UHFFFAOYSA-N
XLogP4.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.03
LogP ≤ 54.24
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 N-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 107790277) is N-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is O=C(Nc1ccc(Br)c(Cl)c1Cl)C1(C(F)(F)F)CCNC1.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is WCCAURQNCCPBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl2F3N2O/c13-6-1-2-7(9(15)8(6)14)20-10(21)11(12(16,17)18)3-4-19-5-11/h1-2,19H,3-5H2,(H,20,21).
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 406.03 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 107790277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).