1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one

C12H19BrF3NO — CID 112748544

IUPAC1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCC(Br)CC1CCCCN1C(=O)CCC(F)(F)F
InChIInChI=1S/C12H19BrF3NO/c1-9(13)8-10-4-2-3-7-17(10)11(18)5-6-12(14,15)16/h9-10H,2-8H2,1H3
InChIKeyPFBKGIGYEVNPBC-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.88
Rot. Bonds4

About 1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 112748544) has the molecular formula C12H19BrF3NO and a molecular weight of 330.19 g/mol. Its IUPAC name is 1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID112748544
Molecular FormulaC12H19BrF3NO
Molecular Weight330.19 g/mol
Exact Mass329.06
IUPAC Name1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCC(Br)CC1CCCCN1C(=O)CCC(F)(F)F
InChIInChI=1S/C12H19BrF3NO/c1-9(13)8-10-4-2-3-7-17(10)11(18)5-6-12(14,15)16/h9-10H,2-8H2,1H3
InChIKeyPFBKGIGYEVNPBC-UHFFFAOYSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.88
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 1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 112748544) is 1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one is CC(Br)CC1CCCCN1C(=O)CCC(F)(F)F.
What is the InChIKey of 1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is PFBKGIGYEVNPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3NO/c1-9(13)8-10-4-2-3-7-17(10)11(18)5-6-12(14,15)16/h9-10H,2-8H2,1H3.
What are the key properties of 1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 330.19 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromopropyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 112748544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).