(4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone

C11H9BrClF2NO — CID 176730179

IUPAC(4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)c(Br)cc1Cl)N1CC[C@H](F)C1
InChIInChI=1S/C11H9BrClF2NO/c12-8-4-9(13)7(3-10(8)15)11(17)16-2-1-6(14)5-16/h3-4,6H,1-2,5H2/t6-/m0/s1
InChIKeyCSMQVOHPVFXVQW-LURJTMIESA-N
MW324.55 g/mol
LogP3.43
Rot. Bonds1

About (4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone

(4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone (PubChem CID 176730179) has the molecular formula C11H9BrClF2NO and a molecular weight of 324.55 g/mol. Its IUPAC name is (4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
PubChem CID176730179
Molecular FormulaC11H9BrClF2NO
Molecular Weight324.55 g/mol
Exact Mass322.95
IUPAC Name(4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)c(Br)cc1Cl)N1CC[C@H](F)C1
InChIInChI=1S/C11H9BrClF2NO/c12-8-4-9(13)7(3-10(8)15)11(17)16-2-1-6(14)5-16/h3-4,6H,1-2,5H2/t6-/m0/s1
InChIKeyCSMQVOHPVFXVQW-LURJTMIESA-N
XLogP3.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.55
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 176730225
tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 176730218
(2,4-dichloro-5-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371519
(5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 138013349
[(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide
CID 125173276
(4-amino-5-chloro-2-methylphenyl)-(3-fluoropyrrolidin-1-yl)methanone
CID 90104075
(3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119380155
(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 29056304
(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 91830057
(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
4-chloro-2-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103541001
(2,4-dichloro-5-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538592

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone (CID 176730179) is (4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone is O=C(c1cc(F)c(Br)cc1Cl)N1CC[C@H](F)C1.
What is the InChIKey of (4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The InChIKey is CSMQVOHPVFXVQW-LURJTMIESA-N. The full InChI is InChI=1S/C11H9BrClF2NO/c12-8-4-9(13)7(3-10(8)15)11(17)16-2-1-6(14)5-16/h3-4,6H,1-2,5H2/t6-/m0/s1.
What are the key properties of (4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
(4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone has a molecular weight of 324.55 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 176730179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).