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

C20H28F3N — CID 167080874

IUPAC3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
SMILESC=C(CC)C(CC)C1CCCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H28F3N/c1-4-15(3)19(5-2)17-7-6-12-24(14-17)13-16-8-10-18(11-9-16)20(21,22)23/h8-11,17,19H,3-7,12-14H2,1-2H3
InChIKeyXOBZQKWWKOJNOP-UHFFFAOYSA-N
MW339.44 g/mol
LogP5.91
Rot. Bonds6

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

3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 167080874) has the molecular formula C20H28F3N and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID167080874
Molecular FormulaC20H28F3N
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
SMILESC=C(CC)C(CC)C1CCCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H28F3N/c1-4-15(3)19(5-2)17-7-6-12-24(14-17)13-16-8-10-18(11-9-16)20(21,22)23/h8-11,17,19H,3-7,12-14H2,1-2H3
InChIKeyXOBZQKWWKOJNOP-UHFFFAOYSA-N
XLogP5.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 112630040
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080885
N-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 49441141
1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-ol
CID 46739874
3-(4-chlorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080813
1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine
CID 167080859
3-(1-ethylimidazol-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 70722751
methyl 2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]butanoate
CID 169221962
1,2-diethyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922891
N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanesulfonamide
CID 154830019
N-benzyl-N-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide;hydrochloride
CID 131709262

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of 3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine (CID 167080874) is 3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for 3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine is C=C(CC)C(CC)C1CCCN(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is XOBZQKWWKOJNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N/c1-4-15(3)19(5-2)17-7-6-12-24(14-17)13-16-8-10-18(11-9-16)20(21,22)23/h8-11,17,19H,3-7,12-14H2,1-2H3.
What are the key properties of 3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 339.44 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylidenehexan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 167080874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).