1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one

C10H15BrF3NO — CID 114683535

IUPAC1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one
SMILESCC1CN(C(=O)CCC(F)(F)F)CCC1Br
InChIInChI=1S/C10H15BrF3NO/c1-7-6-15(5-3-8(7)11)9(16)2-4-10(12,13)14/h7-8H,2-6H2,1H3
InChIKeyAYNUQLYEKGFNQL-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.96
Rot. Bonds2

About 1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one

1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 114683535) has the molecular formula C10H15BrF3NO and a molecular weight of 302.13 g/mol. Its IUPAC name is 1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one
PubChem CID114683535
Molecular FormulaC10H15BrF3NO
Molecular Weight302.13 g/mol
Exact Mass301.03
IUPAC Name1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one
SMILESCC1CN(C(=O)CCC(F)(F)F)CCC1Br
InChIInChI=1S/C10H15BrF3NO/c1-7-6-15(5-3-8(7)11)9(16)2-4-10(12,13)14/h7-8H,2-6H2,1H3
InChIKeyAYNUQLYEKGFNQL-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.96
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

4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one
CID 90586991
methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate
CID 79035901
4,4,4-trifluoro-1-[4-(2-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 121200615
(4-bromo-3-methylpiperidin-1-yl)-cyclopropylmethanone
CID 114683325
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 79410280
5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
CID 122118864
4,4,4-trifluoro-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119546844
1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 114680112
N-cyclobutyl-N-[1-(4,4,4-trifluorobutanoyl)azepan-4-yl]acetamide
CID 128996332
1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one
CID 102937571
1-(4-amino-3-methylpiperidin-1-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119592411
4,4,4-trifluoro-1-(3-piperazin-1-ylazetidin-1-yl)butan-1-one
CID 66201657

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one (CID 114683535) is 1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one is CC1CN(C(=O)CCC(F)(F)F)CCC1Br.
What is the InChIKey of 1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is AYNUQLYEKGFNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF3NO/c1-7-6-15(5-3-8(7)11)9(16)2-4-10(12,13)14/h7-8H,2-6H2,1H3.
What are the key properties of 1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one?
1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 302.13 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 114683535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).