1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine

C16H21BrF3N — CID 107085565

IUPAC1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine
SMILESCC(C)C1CCN(c2ccc(CBr)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21BrF3N/c1-11(2)12-5-7-21(8-6-12)14-4-3-13(10-17)15(9-14)16(18,19)20/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeySAGOALAFJXCMEC-UHFFFAOYSA-N
MW364.25 g/mol
LogP5.47
Rot. Bonds3

About 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine

1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine (PubChem CID 107085565) has the molecular formula C16H21BrF3N and a molecular weight of 364.25 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine
PubChem CID107085565
Molecular FormulaC16H21BrF3N
Molecular Weight364.25 g/mol
Exact Mass363.08
IUPAC Name1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine
SMILESCC(C)C1CCN(c2ccc(CBr)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21BrF3N/c1-11(2)12-5-7-21(8-6-12)14-4-3-13(10-17)15(9-14)16(18,19)20/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeySAGOALAFJXCMEC-UHFFFAOYSA-N
XLogP5.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.25
LogP ≤ 55.47
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

4-(4-propan-2-ylpiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde
CID 103497692
1-[4-(chloromethyl)-3-methylphenyl]-4-propan-2-ylpiperidine
CID 103498686
4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline
CID 107079849
1-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)phenyl]propan-2-amine
CID 103503923
1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane
CID 162613283
2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 107081640
1-(4-tert-butylphenyl)-4-propan-2-ylpiperidine;ethane
CID 145175028
[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methanamine
CID 43320822
[4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine
CID 64570614
2-[1-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 71166795
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylpiperidin-4-amine
CID 61228821
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzamide
CID 103976783

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine?
The IUPAC name of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine (CID 107085565) is 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine.
What is the SMILES notation for 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine?
The canonical SMILES for 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine is CC(C)C1CCN(c2ccc(CBr)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine?
The InChIKey is SAGOALAFJXCMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3N/c1-11(2)12-5-7-21(8-6-12)14-4-3-13(10-17)15(9-14)16(18,19)20/h3-4,9,11-12H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine?
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine has a molecular weight of 364.25 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine is sourced from PubChem (CID 107085565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).