(2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol

C18H29FN2O2 — CID 95337964

IUPAC(2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)[C@H](O)CN1CCN(CCOc2cccc(F)c2)CC1
InChIInChI=1S/C18H29FN2O2/c1-18(2,3)17(22)14-21-9-7-20(8-10-21)11-12-23-16-6-4-5-15(19)13-16/h4-6,13,17,22H,7-12,14H2,1-3H3/t17-/m1/s1
InChIKeyWWNAYXGTTBVBSN-QGZVFWFLSA-N
MW324.44 g/mol
LogP2.23
Rot. Bonds6

About (2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol

(2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol (PubChem CID 95337964) has the molecular formula C18H29FN2O2 and a molecular weight of 324.44 g/mol. Its IUPAC name is (2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
PubChem CID95337964
Molecular FormulaC18H29FN2O2
Molecular Weight324.44 g/mol
Exact Mass324.22
IUPAC Name(2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)[C@H](O)CN1CCN(CCOc2cccc(F)c2)CC1
InChIInChI=1S/C18H29FN2O2/c1-18(2,3)17(22)14-21-9-7-20(8-10-21)11-12-23-16-6-4-5-15(19)13-16/h4-6,13,17,22H,7-12,14H2,1-3H3/t17-/m1/s1
InChIKeyWWNAYXGTTBVBSN-QGZVFWFLSA-N
XLogP2.23
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-N-phenylacetamide
CID 36947804
1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol
CID 4234342
1-[2-(3-fluorophenoxy)ethyl]-N-methylpiperidin-3-amine
CID 119919442
1-(3,3-dimethylbutoxy)-3-fluorobenzene
CID 59667496
[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid
CID 82892471
(1R)-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethanol
CID 78934419
1-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63101220
3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline
CID 62774777
6-(3-fluorophenoxy)hexan-3-ol
CID 106802653
1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine
CID 36952602
(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 78850559
1-ethyl-4-[2-(3-propoxyphenoxy)ethyl]piperazine
CID 2215919

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The IUPAC name of (2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol (CID 95337964) is (2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for (2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol is CC(C)(C)[C@H](O)CN1CCN(CCOc2cccc(F)c2)CC1.
What is the InChIKey of (2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The InChIKey is WWNAYXGTTBVBSN-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H29FN2O2/c1-18(2,3)17(22)14-21-9-7-20(8-10-21)11-12-23-16-6-4-5-15(19)13-16/h4-6,13,17,22H,7-12,14H2,1-3H3/t17-/m1/s1.
What are the key properties of (2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
(2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 324.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 95337964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).