N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide

C12H12BrF3N2O — CID 171916601

IUPACN-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide
SMILESCc1cc(Br)c(F)cc1NC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C12H12BrF3N2O/c1-7-4-8(13)9(14)5-10(7)17-11(19)18-3-2-12(15,16)6-18/h4-5H,2-3,6H2,1H3,(H,17,19)
InChIKeyPYDYNDLDSWCCPC-UHFFFAOYSA-N
MW337.14 g/mol
LogP3.77
Rot. Bonds1

About N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide

N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide (PubChem CID 171916601) has the molecular formula C12H12BrF3N2O and a molecular weight of 337.14 g/mol. Its IUPAC name is N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide
PubChem CID171916601
Molecular FormulaC12H12BrF3N2O
Molecular Weight337.14 g/mol
Exact Mass336.01
IUPAC NameN-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide
SMILESCc1cc(Br)c(F)cc1NC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C12H12BrF3N2O/c1-7-4-8(13)9(14)5-10(7)17-11(19)18-3-2-12(15,16)6-18/h4-5H,2-3,6H2,1H3,(H,17,19)
InChIKeyPYDYNDLDSWCCPC-UHFFFAOYSA-N
XLogP3.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-bromo-3-fluorophenyl)-3,3-difluoropyrrolidine-1-carboxamide
CID 171854841
N-(5-bromo-4-fluoro-2-methylphenyl)azepane-1-carboxamide
CID 103274750
(3aS,6aR)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091245
N-(5-fluoro-2-methylphenyl)-3,3-dimethylpyrrolidine-1-carboxamide
CID 69203446
N-(4-bromo-3-fluorophenyl)-4,4-difluoropiperidine-1-carboxamide
CID 171854817
N-(4-bromo-2,5-difluorophenyl)piperidine-1-carboxamide
CID 107610837
1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091025
N-(4-bromo-5-fluoro-2-methylphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981313
N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107036112
1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea
CID 136571735
1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea
CID 161143801
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)acetamide
CID 107591747

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide?
The IUPAC name of N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide (CID 171916601) is N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide.
What is the SMILES notation for N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide?
The canonical SMILES for N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide is Cc1cc(Br)c(F)cc1NC(=O)N1CCC(F)(F)C1.
What is the InChIKey of N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide?
The InChIKey is PYDYNDLDSWCCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O/c1-7-4-8(13)9(14)5-10(7)17-11(19)18-3-2-12(15,16)6-18/h4-5H,2-3,6H2,1H3,(H,17,19).
What are the key properties of N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide?
N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide has a molecular weight of 337.14 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 171916601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).