2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one

C10H15BrF3NO — CID 62856929

IUPAC2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESCCC(Br)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H15BrF3NO/c1-2-8(11)9(16)15-5-3-4-7(6-15)10(12,13)14/h7-8H,2-6H2,1H3
InChIKeyNVNGBHXDELJKFX-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.96
Rot. Bonds2

About 2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one

2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one (PubChem CID 62856929) has the molecular formula C10H15BrF3NO and a molecular weight of 302.13 g/mol. Its IUPAC name is 2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
PubChem CID62856929
Molecular FormulaC10H15BrF3NO
Molecular Weight302.13 g/mol
Exact Mass301.03
IUPAC Name2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESCCC(Br)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H15BrF3NO/c1-2-8(11)9(16)15-5-3-4-7(6-15)10(12,13)14/h7-8H,2-6H2,1H3
InChIKeyNVNGBHXDELJKFX-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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one (CID 62856929) is 2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one is CCC(Br)C(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The InChIKey is NVNGBHXDELJKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF3NO/c1-2-8(11)9(16)15-5-3-4-7(6-15)10(12,13)14/h7-8H,2-6H2,1H3.
What are the key properties of 2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-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 2-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 62856929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).