[3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone

C12H12BrClFNO — CID 80667434

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCC(CBr)C1
InChIInChI=1S/C12H12BrClFNO/c13-6-8-4-5-16(7-8)12(17)11-9(14)2-1-3-10(11)15/h1-3,8H,4-7H2
InChIKeyQJCWNZGUKPKWJH-UHFFFAOYSA-N
MW320.59 g/mol
LogP3.34
Rot. Bonds2

About [3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone (PubChem CID 80667434) has the molecular formula C12H12BrClFNO and a molecular weight of 320.59 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone
PubChem CID80667434
Molecular FormulaC12H12BrClFNO
Molecular Weight320.59 g/mol
Exact Mass318.98
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCC(CBr)C1
InChIInChI=1S/C12H12BrClFNO/c13-6-8-4-5-16(7-8)12(17)11-9(14)2-1-3-10(11)15/h1-3,8H,4-7H2
InChIKeyQJCWNZGUKPKWJH-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.59
LogP ≤ 53.34
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

(2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749738
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-6-fluorophenyl)methanone;hydrochloride
CID 119465104
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 80667822
(2,6-dichlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370762
[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82880080
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107017027
(2-chloro-6-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217403
(2-chloro-6-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638999
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-6-fluorophenyl)methanone
CID 124569711
[(3R)-3-aminopyrrolidin-1-yl]-(2,6-difluorophenyl)methanone;hydrochloride
CID 119409169
N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95315280
(2-chloro-6-fluorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 52985815

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone (CID 80667434) is [3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone is O=C(c1c(F)cccc1Cl)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
The InChIKey is QJCWNZGUKPKWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO/c13-6-8-4-5-16(7-8)12(17)11-9(14)2-1-3-10(11)15/h1-3,8H,4-7H2.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone has a molecular weight of 320.59 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone is sourced from PubChem (CID 80667434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).