1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine

C24H31F2NO3 — CID 19883480

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine
SMILESCOC1CN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCC1(OC)OC
InChIInChI=1S/C24H31F2NO3/c1-28-23-17-27(16-14-24(23,29-2)30-3)15-4-5-22(18-6-10-20(25)11-7-18)19-8-12-21(26)13-9-19/h6-13,22-23H,4-5,14-17H2,1-3H3
InChIKeyCPLTZMZFBGCKGT-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.59
Rot. Bonds9

About 1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine

1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine (PubChem CID 19883480) has the molecular formula C24H31F2NO3 and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine
PubChem CID19883480
Molecular FormulaC24H31F2NO3
Molecular Weight419.51 g/mol
Exact Mass419.23
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine
SMILESCOC1CN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCC1(OC)OC
InChIInChI=1S/C24H31F2NO3/c1-28-23-17-27(16-14-24(23,29-2)30-3)15-4-5-22(18-6-10-20(25)11-7-18)19-8-12-21(26)13-9-19/h6-13,22-23H,4-5,14-17H2,1-3H3
InChIKeyCPLTZMZFBGCKGT-UHFFFAOYSA-N
XLogP4.59
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-Benzyl-1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperidine
CID 127028726
4-[4,4-Bis(4-fluorophenyl)butyl]morpholine
CID 53325241
8-[4,4-Bis(4-fluorophenyl)butyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 69024312
8-(2,2-Diphenylethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 74242620
(5R)-9-[2-(3,4-difluorophenyl)ethyl]-7,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane
CID 164632167
1-[[2-[1-(4-Fluorophenyl)-2-methylpropan-2-yl]-2-methyl-1,3-dioxolan-4-yl]methyl]-3-methylpiperidine
CID 13263936
1-[[2-[1-(4-Fluorophenyl)-2-methylpropan-2-yl]-2-methyl-1,3-dioxolan-4-yl]methyl]-3,5-dimethylpiperidine
CID 13263938
1-[4,4-Bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine
CID 13677828
(3R,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine
CID 13677829
(3R,4R)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-amine
CID 13677830
1-[4,4-Bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-one
CID 19883489
1-[4,4-Bis(4-fluorophenyl)butyl]-4-[(oxiran-2-yl)methyl]piperazine
CID 20088935

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine (CID 19883480) is 1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine is COC1CN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCC1(OC)OC.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine?
The InChIKey is CPLTZMZFBGCKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2NO3/c1-28-23-17-27(16-14-24(23,29-2)30-3)15-4-5-22(18-6-10-20(25)11-7-18)19-8-12-21(26)13-9-19/h6-13,22-23H,4-5,14-17H2,1-3H3.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine?
1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine has a molecular weight of 419.51 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-fluorophenyl)butyl]-3,4,4-trimethoxypiperidine is sourced from PubChem (CID 19883480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).