4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine

C13H15BrF3N — CID 80679005

IUPAC4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
SMILESFC(F)(F)c1cccc(CN2CCC(Br)CC2)c1
InChIInChI=1S/C13H15BrF3N/c14-12-4-6-18(7-5-12)9-10-2-1-3-11(8-10)13(15,16)17/h1-3,8,12H,4-7,9H2
InChIKeyLMYVSXXDMQRQOI-UHFFFAOYSA-N
MW322.17 g/mol
LogP4.06
Rot. Bonds2

About 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine

4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 80679005) has the molecular formula C13H15BrF3N and a molecular weight of 322.17 g/mol. Its IUPAC name is 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID80679005
Molecular FormulaC13H15BrF3N
Molecular Weight322.17 g/mol
Exact Mass321.03
IUPAC Name4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
SMILESFC(F)(F)c1cccc(CN2CCC(Br)CC2)c1
InChIInChI=1S/C13H15BrF3N/c14-12-4-6-18(7-5-12)9-10-2-1-3-11(8-10)13(15,16)17/h1-3,8,12H,4-7,9H2
InChIKeyLMYVSXXDMQRQOI-UHFFFAOYSA-N
XLogP4.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 54.06
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

3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 80677072
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905166
N'-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboximidamide
CID 77038991
4-phenoxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
CID 117068516
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
(3S)-3-pyrrolidin-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 52878093
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 3325305
1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021
(5S)-3-bromo-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155353551

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine (CID 80679005) is 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine is FC(F)(F)c1cccc(CN2CCC(Br)CC2)c1.
What is the InChIKey of 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is LMYVSXXDMQRQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N/c14-12-4-6-18(7-5-12)9-10-2-1-3-11(8-10)13(15,16)17/h1-3,8,12H,4-7,9H2.
What are the key properties of 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine?
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 322.17 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 80679005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).