(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone

C13H13Br2F2NO — CID 114801576

IUPAC(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1c(F)cc(Br)cc1F)N1CCC(CCBr)C1
InChIInChI=1S/C13H13Br2F2NO/c14-3-1-8-2-4-18(7-8)13(19)12-10(16)5-9(15)6-11(12)17/h5-6,8H,1-4,7H2
InChIKeyOVHHANCVKBVSBZ-UHFFFAOYSA-N
MW397.06 g/mol
LogP3.97
Rot. Bonds3

About (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone

(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone (PubChem CID 114801576) has the molecular formula C13H13Br2F2NO and a molecular weight of 397.06 g/mol. Its IUPAC name is (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone
PubChem CID114801576
Molecular FormulaC13H13Br2F2NO
Molecular Weight397.06 g/mol
Exact Mass394.93
IUPAC Name(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1c(F)cc(Br)cc1F)N1CCC(CCBr)C1
InChIInChI=1S/C13H13Br2F2NO/c14-3-1-8-2-4-18(7-8)13(19)12-10(16)5-9(15)6-11(12)17/h5-6,8H,1-4,7H2
InChIKeyOVHHANCVKBVSBZ-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.06
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
CID 80668874
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 114801630
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107017027
[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022950
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 65100273
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 114801515
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729109
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974926
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 114801684
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 114801549
(4-bromo-2,6-difluorophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124517167
(4-bromo-2,6-difluorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 71683349

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone (CID 114801576) is (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone is O=C(c1c(F)cc(Br)cc1F)N1CCC(CCBr)C1.
What is the InChIKey of (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone?
The InChIKey is OVHHANCVKBVSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2F2NO/c14-3-1-8-2-4-18(7-8)13(19)12-10(16)5-9(15)6-11(12)17/h5-6,8H,1-4,7H2.
What are the key properties of (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone?
(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone has a molecular weight of 397.06 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 114801576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).