(2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride

C12H15BrClFN2O — CID 119413824

IUPAC(2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2ccc(F)cc2Br)C1.Cl
InChIInChI=1S/C12H14BrFN2O.ClH/c1-15-9-4-5-16(7-9)12(17)10-3-2-8(14)6-11(10)13;/h2-3,6,9,15H,4-5,7H2,1H3;1H
InChIKeyKYOKSNIJBBIHTF-UHFFFAOYSA-N
MW337.62 g/mol
LogP2.44
Rot. Bonds2

About (2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride

(2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119413824) has the molecular formula C12H15BrClFN2O and a molecular weight of 337.62 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119413824
Molecular FormulaC12H15BrClFN2O
Molecular Weight337.62 g/mol
Exact Mass336.00
IUPAC Name(2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2ccc(F)cc2Br)C1.Cl
InChIInChI=1S/C12H14BrFN2O.ClH/c1-15-9-4-5-16(7-9)12(17)10-3-2-8(14)6-11(10)13;/h2-3,6,9,15H,4-5,7H2,1H3;1H
InChIKeyKYOKSNIJBBIHTF-UHFFFAOYSA-N
XLogP2.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-4-fluorophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871773
(4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413852
(2-bromo-4-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 81486307
(2-bromo-4-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43430549
(2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79404118
(5-fluoro-2-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492604
(2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564487
(2-bromo-4-fluorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63979402
[2-fluoro-4-(4-fluorophenyl)phenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488820
(2,5-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413676
(5-fluoro-1H-indol-2-yl)-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 24764568
ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
CID 28834341

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of (2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride (CID 119413824) is (2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride is CNC1CCN(C(=O)c2ccc(F)cc2Br)C1.Cl.
What is the InChIKey of (2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is KYOKSNIJBBIHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O.ClH/c1-15-9-4-5-16(7-9)12(17)10-3-2-8(14)6-11(10)13;/h2-3,6,9,15H,4-5,7H2,1H3;1H.
What are the key properties of (2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride?
(2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 337.62 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119413824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).