N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide

C13H15BrF2N2O — CID 107611749

IUPACN-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide
SMILESCCC1(C(=O)Nc2cc(F)c(Br)cc2F)CCNC1
InChIInChI=1S/C13H15BrF2N2O/c1-2-13(3-4-17-7-13)12(19)18-11-6-9(15)8(14)5-10(11)16/h5-6,17H,2-4,7H2,1H3,(H,18,19)
InChIKeyXCPFRTCKBGRZGK-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.06
Rot. Bonds3

About N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide

N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide (PubChem CID 107611749) has the molecular formula C13H15BrF2N2O and a molecular weight of 333.18 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide
PubChem CID107611749
Molecular FormulaC13H15BrF2N2O
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide
SMILESCCC1(C(=O)Nc2cc(F)c(Br)cc2F)CCNC1
InChIInChI=1S/C13H15BrF2N2O/c1-2-13(3-4-17-7-13)12(19)18-11-6-9(15)8(14)5-10(11)16/h5-6,17H,2-4,7H2,1H3,(H,18,19)
InChIKeyXCPFRTCKBGRZGK-UHFFFAOYSA-N
XLogP3.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide
CID 107611654
3-ethyl-N-(2-fluoro-4-methylphenyl)pyrrolidine-3-carboxamide
CID 63138345
4-[(3-ethylpyrrolidine-3-carbonyl)amino]-3-fluorobenzoic acid
CID 63187702
N-(2,4-difluorophenyl)-3-ethylpiperidine-3-carboxamide
CID 63132090
N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-ethylpyrrolidine-3-carboxamide
CID 63139661
N-(3-bromo-4-fluorophenyl)-3-ethylpiperidine-3-carboxamide
CID 104778149
N-(2,3-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide
CID 63143656
N-(5-chloro-2-fluorophenyl)-3-ethylpiperidine-3-carboxamide
CID 63130400
N-(5-bromo-4-fluoro-2-methylphenyl)-4-propylpiperidine-4-carboxamide
CID 107592306
3-ethyl-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 64782595
N-(4-bromo-3-methylphenyl)-3-ethylpyrrolidine-3-carboxamide
CID 63140591
N-(5-bromo-4-methyl-2-pyridinyl)-3-ethylpyrrolidine-3-carboxamide
CID 79734509

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide (CID 107611749) is N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide is CCC1(C(=O)Nc2cc(F)c(Br)cc2F)CCNC1.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide?
The InChIKey is XCPFRTCKBGRZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N2O/c1-2-13(3-4-17-7-13)12(19)18-11-6-9(15)8(14)5-10(11)16/h5-6,17H,2-4,7H2,1H3,(H,18,19).
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide?
N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide has a molecular weight of 333.18 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-difluorophenyl)-3-ethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 107611749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).