[(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol

C12H15F3N2O — CID 71048484

IUPAC[(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol
SMILESOC[C@@H]1CN(Cc2cc(F)cc(F)c2F)CCN1
InChIInChI=1S/C12H15F3N2O/c13-9-3-8(12(15)11(14)4-9)5-17-2-1-16-10(6-17)7-18/h3-4,10,16,18H,1-2,5-7H2/t10-/m0/s1
InChIKeyDAPMQQMQASYEMZ-JTQLQIEISA-N
MW260.26 g/mol
LogP0.87
Rot. Bonds3

About [(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol

[(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol (PubChem CID 71048484) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is [(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol
PubChem CID71048484
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name[(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol
SMILESOC[C@@H]1CN(Cc2cc(F)cc(F)c2F)CCN1
InChIInChI=1S/C12H15F3N2O/c13-9-3-8(12(15)11(14)4-9)5-17-2-1-16-10(6-17)7-18/h3-4,10,16,18H,1-2,5-7H2/t10-/m0/s1
InChIKeyDAPMQQMQASYEMZ-JTQLQIEISA-N
XLogP0.87
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol
CID 69098962
[(2R)-4-benzylpiperazin-2-yl]methanol;hydrochloride
CID 155487244
2-[(2,3,5-trifluorophenyl)methyl]piperidine
CID 117118174
1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine
CID 114860278
(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid
CID 69105824
[3-[[(3S)-1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97147227
3-cyclopropyl-1-[(2,5-difluorophenyl)methyl]piperazine
CID 64833211
3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]piperazine
CID 64832815
(2R)-2-methyl-1-[(2,3,5-trifluorophenyl)methyl]piperazine
CID 69099483
1-[(2-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine
CID 64834033
1-[(3-bromo-2,5-difluorophenyl)methyl]piperazine
CID 117470195
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
CID 103947576

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol?
The IUPAC name of [(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol (CID 71048484) is [(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol.
What is the SMILES notation for [(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol?
The canonical SMILES for [(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol is OC[C@@H]1CN(Cc2cc(F)cc(F)c2F)CCN1.
What is the InChIKey of [(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol?
The InChIKey is DAPMQQMQASYEMZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-9-3-8(12(15)11(14)4-9)5-17-2-1-16-10(6-17)7-18/h3-4,10,16,18H,1-2,5-7H2/t10-/m0/s1.
What are the key properties of [(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol?
[(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol has a molecular weight of 260.26 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol is sourced from PubChem (CID 71048484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).