1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine

C24H30F3NO — CID 141382208

IUPAC1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccccc3F)cc2F)CC1
InChIInChI=1S/C24H30F3NO/c1-3-24(27,4-2)17-28-13-11-18(12-14-28)16-29-23-10-9-19(15-22(23)26)20-7-5-6-8-21(20)25/h5-10,15,18H,3-4,11-14,16-17H2,1-2H3
InChIKeyZPMQJEDVWGMFDH-UHFFFAOYSA-N
MW405.50 g/mol
LogP6.25
Rot. Bonds8

About 1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine

1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine (PubChem CID 141382208) has the molecular formula C24H30F3NO and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine.

Molecular Properties

Compound Name1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine
PubChem CID141382208
Molecular FormulaC24H30F3NO
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccccc3F)cc2F)CC1
InChIInChI=1S/C24H30F3NO/c1-3-24(27,4-2)17-28-13-11-18(12-14-28)16-29-23-10-9-19(15-22(23)26)20-7-5-6-8-21(20)25/h5-10,15,18H,3-4,11-14,16-17H2,1-2H3
InChIKeyZPMQJEDVWGMFDH-UHFFFAOYSA-N
XLogP6.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide
CID 118109837
4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoic acid
CID 90018187
2-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-5-(3-fluorophenyl)pyridine
CID 141382294
methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
CID 90018415
N-[2-fluoro-6-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
CID 90017649
5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile
CID 141382191
(2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 90018487
1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol
CID 144852221
2-fluoro-4-(2-fluorophenyl)-1-propoxybenzene
CID 174492898
(2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 90018358
[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017434
(2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid
CID 118109877

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine?
The IUPAC name of 1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine (CID 141382208) is 1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine.
What is the SMILES notation for 1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine?
The canonical SMILES for 1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccccc3F)cc2F)CC1.
What is the InChIKey of 1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine?
The InChIKey is ZPMQJEDVWGMFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO/c1-3-24(27,4-2)17-28-13-11-18(12-14-28)16-29-23-10-9-19(15-22(23)26)20-7-5-6-8-21(20)25/h5-10,15,18H,3-4,11-14,16-17H2,1-2H3.
What are the key properties of 1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine?
1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine has a molecular weight of 405.50 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-fluorobutyl)-4-[[2-fluoro-4-(2-fluorophenyl)phenoxy]methyl]piperidine is sourced from PubChem (CID 141382208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).