1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine

C19H29FN2O — CID 135291685

IUPAC1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine
SMILESCCC(C)c1ccc(N2CCN(C3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C19H29FN2O/c1-3-15(2)16-4-5-19(18(20)14-16)22-10-8-21(9-11-22)17-6-12-23-13-7-17/h4-5,14-15,17H,3,6-13H2,1-2H3
InChIKeyWFWDHPMOERMTIM-UHFFFAOYSA-N
MW320.45 g/mol
LogP3.64
Rot. Bonds4

About 1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine

1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine (PubChem CID 135291685) has the molecular formula C19H29FN2O and a molecular weight of 320.45 g/mol. Its IUPAC name is 1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine.

Molecular Properties

Compound Name1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine
PubChem CID135291685
Molecular FormulaC19H29FN2O
Molecular Weight320.45 g/mol
Exact Mass320.23
IUPAC Name1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine
SMILESCCC(C)c1ccc(N2CCN(C3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C19H29FN2O/c1-3-15(2)16-4-5-19(18(20)14-16)22-10-8-21(9-11-22)17-6-12-23-13-7-17/h4-5,14-15,17H,3,6-13H2,1-2H3
InChIKeyWFWDHPMOERMTIM-UHFFFAOYSA-N
XLogP3.64
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluoro-4-morpholin-4-ylphenyl)butan-1-amine
CID 117384370
4-(2-fluoro-4-propan-2-ylphenyl)morpholine
CID 59216821
(1R)-1-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]ethanamine
CID 63369223
1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]-4-propan-2-ylpiperazine
CID 70912989
2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]propan-1-amine
CID 117382128
N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62974667
(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol
CID 79934840
3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal
CID 117415586
(1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol
CID 78941064
4-[1-(2-chloro-4-propan-2-ylphenyl)piperidin-4-yl]morpholine;4-[1-(2-fluoro-4-propan-2-ylphenyl)piperidin-4-yl]morpholine;1-(2-fluoro-4-propan-2-ylphenyl)-4-piperidin-1-ylpiperidine;2-(4-piperidin-1-ylpiperidin-1-yl)-5-propan-2-ylpyridine
CID 161432667
1-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 164664251
1-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836510

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine?
The IUPAC name of 1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine (CID 135291685) is 1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine.
What is the SMILES notation for 1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine?
The canonical SMILES for 1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine is CCC(C)c1ccc(N2CCN(C3CCOCC3)CC2)c(F)c1.
What is the InChIKey of 1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine?
The InChIKey is WFWDHPMOERMTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O/c1-3-15(2)16-4-5-19(18(20)14-16)22-10-8-21(9-11-22)17-6-12-23-13-7-17/h4-5,14-15,17H,3,6-13H2,1-2H3.
What are the key properties of 1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine?
1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine has a molecular weight of 320.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-yl-2-fluorophenyl)-4-(oxan-4-yl)piperazine is sourced from PubChem (CID 135291685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).