2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol

C18H29FN2O — CID 45229459

IUPAC2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESCC(C)(C)CN1CCN(Cc2ccc(F)cc2)C(CCO)C1
InChIInChI=1S/C18H29FN2O/c1-18(2,3)14-20-9-10-21(17(13-20)8-11-22)12-15-4-6-16(19)7-5-15/h4-7,17,22H,8-14H2,1-3H3
InChIKeyVIQCXGLMJNODCY-UHFFFAOYSA-N
MW308.44 g/mol
LogP2.74
Rot. Bonds5

About 2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol

2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45229459) has the molecular formula C18H29FN2O and a molecular weight of 308.44 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45229459
Molecular FormulaC18H29FN2O
Molecular Weight308.44 g/mol
Exact Mass308.23
IUPAC Name2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESCC(C)(C)CN1CCN(Cc2ccc(F)cc2)C(CCO)C1
InChIInChI=1S/C18H29FN2O/c1-18(2,3)14-20-9-10-21(17(13-20)8-11-22)12-15-4-6-16(19)7-5-15/h4-7,17,22H,8-14H2,1-3H3
InChIKeyVIQCXGLMJNODCY-UHFFFAOYSA-N
XLogP2.74
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1,4-dibenzylpiperazin-2-yl]methanol
CID 9994741
1-(4-Fluorobenzyl)-4-(2-Hydroxyethyl)Piperazine
CID 693807
(1-Benzylpiperidin-4-yl)methanol
CID 736802
2-[1-Isobutyl-4-(3-phenyl-2-propyn-1-yl)-2-piperazinyl]ethanol
CID 16187550
2-[1-Cyclopentyl-4-(3-phenyl-2-propyn-1-yl)-2-piperazinyl]ethanol
CID 16188937
2-{1-Isobutyl-4-[4-(trifluoromethyl)benzyl]-2-piperazinyl}ethanol
CID 16190721
2-[1-(3-Methyl-2-buten-1-yl)-4-(3-phenyl-2-propyn-1-yl)-2-piperazinyl]ethanol
CID 16192433
2-[1-Isopropyl-4-(3-phenylpropyl)-2-piperazinyl]ethanol
CID 23723392
2-[1-(2,2-Dimethylpropyl)-4-(3-phenyl-2-propyn-1-yl)-2-piperazinyl]ethanol
CID 23723601
2-[4-Cyclobutyl-1-(3,4-difluorobenzyl)-2-piperazinyl]ethanol
CID 23723610
2-[4-(2,2-Dimethylpropyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 23723636
2-[4-(Cyclopropylmethyl)-1-(2-methylbenzyl)-2-piperazinyl]ethanol
CID 23723706

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol (CID 45229459) is 2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol is CC(C)(C)CN1CCN(Cc2ccc(F)cc2)C(CCO)C1.
What is the InChIKey of 2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is VIQCXGLMJNODCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2O/c1-18(2,3)14-20-9-10-21(17(13-20)8-11-22)12-15-4-6-16(19)7-5-15/h4-7,17,22H,8-14H2,1-3H3.
What are the key properties of 2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol?
2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 308.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45229459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).