1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol

C18H28F2N2O — CID 110899957

IUPAC1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol
SMILESCC(C)(C)CCN1CCN(CC(O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H28F2N2O/c1-18(2,3)6-7-21-8-10-22(11-9-21)13-17(23)14-4-5-15(19)16(20)12-14/h4-5,12,17,23H,6-11,13H2,1-3H3
InChIKeyFHTXMOOIWRDJFM-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.05
Rot. Bonds5

About 1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol

1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol (PubChem CID 110899957) has the molecular formula C18H28F2N2O and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol
PubChem CID110899957
Molecular FormulaC18H28F2N2O
Molecular Weight326.43 g/mol
Exact Mass326.22
IUPAC Name1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol
SMILESCC(C)(C)CCN1CCN(CC(O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H28F2N2O/c1-18(2,3)6-7-21-8-10-22(11-9-21)13-17(23)14-4-5-15(19)16(20)12-14/h4-5,12,17,23H,6-11,13H2,1-3H3
InChIKeyFHTXMOOIWRDJFM-UHFFFAOYSA-N
XLogP3.05
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95309106
1-(3,4-difluorophenyl)-2-(3-methylpiperidin-1-yl)ethanol
CID 82217074
N-[1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-4-yl]acetamide
CID 49438404
(1S)-1-(4-chlorophenyl)-2-(4-propylpiperazin-1-yl)ethanol
CID 95299218
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)piperidin-4-ol
CID 51503051
[4-[2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 110897183
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-(3-methylphenyl)piperidin-4-ol
CID 51503053
(1S)-1-(3-fluoro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanol
CID 94264435
1-(3,4-difluorophenyl)-2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]ethanol
CID 62991182
2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-1-(3,4-difluorophenyl)ethanol
CID 110898682
N-[1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-3-yl]propanamide
CID 110911083
1-(3,4-difluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanol
CID 110912985

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol (CID 110899957) is 1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol is CC(C)(C)CCN1CCN(CC(O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol?
The InChIKey is FHTXMOOIWRDJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N2O/c1-18(2,3)6-7-21-8-10-22(11-9-21)13-17(23)14-4-5-15(19)16(20)12-14/h4-5,12,17,23H,6-11,13H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol?
1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol has a molecular weight of 326.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 110899957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).