(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone

C14H17BrFNO — CID 114683510

IUPAC(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC(Br)C(C)C2)c1
InChIInChI=1S/C14H17BrFNO/c1-9-5-11(7-12(16)6-9)14(18)17-4-3-13(15)10(2)8-17/h5-7,10,13H,3-4,8H2,1-2H3
InChIKeyMUWOOGOPPAAPMA-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.38
Rot. Bonds1

About (4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone

(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone (PubChem CID 114683510) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is (4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
PubChem CID114683510
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC(Br)C(C)C2)c1
InChIInChI=1S/C14H17BrFNO/c1-9-5-11(7-12(16)6-9)14(18)17-4-3-13(15)10(2)8-17/h5-7,10,13H,3-4,8H2,1-2H3
InChIKeyMUWOOGOPPAAPMA-UHFFFAOYSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone?
The IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone (CID 114683510) is (4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone.
What is the SMILES notation for (4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone?
The canonical SMILES for (4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone is Cc1cc(F)cc(C(=O)N2CCC(Br)C(C)C2)c1.
What is the InChIKey of (4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone?
The InChIKey is MUWOOGOPPAAPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-9-5-11(7-12(16)6-9)14(18)17-4-3-13(15)10(2)8-17/h5-7,10,13H,3-4,8H2,1-2H3.
What are the key properties of (4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone?
(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone has a molecular weight of 314.20 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone is sourced from PubChem (CID 114683510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).