2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine

C18H23BrF3N — CID 54392414

IUPAC2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine
SMILESCCC=C(CCN1CCCCC1Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23BrF3N/c1-2-6-14(10-12-23-11-4-3-9-17(23)19)15-7-5-8-16(13-15)18(20,21)22/h5-8,13,17H,2-4,9-12H2,1H3
InChIKeyVHPAYFPVCQECEC-UHFFFAOYSA-N
MW390.29 g/mol
LogP6.10
Rot. Bonds5

About 2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine

2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine (PubChem CID 54392414) has the molecular formula C18H23BrF3N and a molecular weight of 390.29 g/mol. Its IUPAC name is 2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine.

Molecular Properties

Compound Name2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine
PubChem CID54392414
Molecular FormulaC18H23BrF3N
Molecular Weight390.29 g/mol
Exact Mass389.10
IUPAC Name2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine
SMILESCCC=C(CCN1CCCCC1Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23BrF3N/c1-2-6-14(10-12-23-11-4-3-9-17(23)19)15-7-5-8-16(13-15)18(20,21)22/h5-8,13,17H,2-4,9-12H2,1H3
InChIKeyVHPAYFPVCQECEC-UHFFFAOYSA-N
XLogP6.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.29
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine?
The IUPAC name of 2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine (CID 54392414) is 2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine.
What is the SMILES notation for 2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine?
The canonical SMILES for 2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine is CCC=C(CCN1CCCCC1Br)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine?
The InChIKey is VHPAYFPVCQECEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF3N/c1-2-6-14(10-12-23-11-4-3-9-17(23)19)15-7-5-8-16(13-15)18(20,21)22/h5-8,13,17H,2-4,9-12H2,1H3.
What are the key properties of 2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine?
2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine has a molecular weight of 390.29 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-[3-(trifluoromethyl)phenyl]hex-3-enyl]piperidine is sourced from PubChem (CID 54392414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).