(3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone

C12H13BrFNO — CID 80677888

IUPAC(3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCC(Br)C2)ccc1F
InChIInChI=1S/C12H13BrFNO/c1-8-6-9(2-3-11(8)14)12(16)15-5-4-10(13)7-15/h2-3,6,10H,4-5,7H2,1H3
InChIKeyWLAITWLDYANWPD-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.74
Rot. Bonds1

About (3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone

(3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone (PubChem CID 80677888) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is (3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name(3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
PubChem CID80677888
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name(3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCC(Br)C2)ccc1F
InChIInChI=1S/C12H13BrFNO/c1-8-6-9(2-3-11(8)14)12(16)15-5-4-10(13)7-15/h2-3,6,10H,4-5,7H2,1H3
InChIKeyWLAITWLDYANWPD-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 52.74
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

[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 133116929
(3,4-dimethylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 115872321
(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55163647
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
(4-fluoro-3-methylphenyl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114236873
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667
(3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 80678075
2-(4-fluoro-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857067
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone
CID 80678510
[4-(1-aminoethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone;hydrochloride
CID 119519504
(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 114683526
N-[1-(4-fluoro-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide
CID 63212360

Frequently Asked Questions

What is the IUPAC name of (3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone?
The IUPAC name of (3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone (CID 80677888) is (3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for (3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone?
The canonical SMILES for (3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone is Cc1cc(C(=O)N2CCC(Br)C2)ccc1F.
What is the InChIKey of (3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone?
The InChIKey is WLAITWLDYANWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-8-6-9(2-3-11(8)14)12(16)15-5-4-10(13)7-15/h2-3,6,10H,4-5,7H2,1H3.
What are the key properties of (3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone?
(3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone has a molecular weight of 286.14 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 80677888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).