(2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol

C18H28F2N2O2 — CID 95309106

IUPAC(2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)[C@@H](O)CN1CCN(C[C@H](O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H28F2N2O2/c1-18(2,3)17(24)12-22-8-6-21(7-9-22)11-16(23)13-4-5-14(19)15(20)10-13/h4-5,10,16-17,23-24H,6-9,11-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyGJCNMJSDLRBERR-IRXDYDNUSA-N
MW342.43 g/mol
LogP2.02
Rot. Bonds5

About (2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol

(2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol (PubChem CID 95309106) has the molecular formula C18H28F2N2O2 and a molecular weight of 342.43 g/mol. Its IUPAC name is (2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
PubChem CID95309106
Molecular FormulaC18H28F2N2O2
Molecular Weight342.43 g/mol
Exact Mass342.21
IUPAC Name(2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)[C@@H](O)CN1CCN(C[C@H](O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H28F2N2O2/c1-18(2,3)17(24)12-22-8-6-21(7-9-22)11-16(23)13-4-5-14(19)15(20)10-13/h4-5,10,16-17,23-24H,6-9,11-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyGJCNMJSDLRBERR-IRXDYDNUSA-N
XLogP2.02
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol with MolForge

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Related Compounds

1-(3,4-difluorophenyl)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]ethanol
CID 110899957
(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95336027
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
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
(2R)-2-(4-fluorophenyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide
CID 95309214
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
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 (2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The IUPAC name of (2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol (CID 95309106) is (2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for (2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol is CC(C)(C)[C@@H](O)CN1CCN(C[C@H](O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The InChIKey is GJCNMJSDLRBERR-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H28F2N2O2/c1-18(2,3)17(24)12-22-8-6-21(7-9-22)11-16(23)13-4-5-14(19)15(20)10-13/h4-5,10,16-17,23-24H,6-9,11-12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
(2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 342.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 95309106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).