[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone

C13H14BrCl2NO — CID 114801684

IUPAC[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(CCBr)C1
InChIInChI=1S/C13H14BrCl2NO/c14-5-3-9-4-6-17(8-9)13(18)10-1-2-11(15)12(16)7-10/h1-2,7,9H,3-6,8H2
InChIKeyCHHHVUPPEUUWLP-UHFFFAOYSA-N
MW351.07 g/mol
LogP4.24
Rot. Bonds3

About [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone

[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 114801684) has the molecular formula C13H14BrCl2NO and a molecular weight of 351.07 g/mol. Its IUPAC name is [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
PubChem CID114801684
Molecular FormulaC13H14BrCl2NO
Molecular Weight351.07 g/mol
Exact Mass348.96
IUPAC Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCC(CCBr)C1
InChIInChI=1S/C13H14BrCl2NO/c14-5-3-9-4-6-17(8-9)13(18)10-1-2-11(15)12(16)7-10/h1-2,7,9H,3-6,8H2
InChIKeyCHHHVUPPEUUWLP-UHFFFAOYSA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.07
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729109
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843
[1-(3,4-dichlorobenzoyl)pyrrolidin-3-yl]methanesulfonamide
CID 118779062
[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82880080
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 114801549
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
(4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796674
(4-amino-3-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 113416770
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 114801630
[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 129357837
[3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 114801677
(3,4-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413636

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone (CID 114801684) is [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CCBr)C1.
What is the InChIKey of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is CHHHVUPPEUUWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2NO/c14-5-3-9-4-6-17(8-9)13(18)10-1-2-11(15)12(16)7-10/h1-2,7,9H,3-6,8H2.
What are the key properties of [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone?
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 351.07 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 114801684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).