[(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol

C14H20F3N3O2 — CID 59454350

IUPAC[(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol
SMILESCNc1cc(N2CCN(C)C[C@H]2CO)ccc1OC(F)(F)F
InChIInChI=1S/C14H20F3N3O2/c1-18-12-7-10(3-4-13(12)22-14(15,16)17)20-6-5-19(2)8-11(20)9-21/h3-4,7,11,18,21H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyFGUGHJNABBLVSB-NSHDSACASA-N
MW319.33 g/mol
LogP1.74
Rot. Bonds4

About [(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol

[(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol (PubChem CID 59454350) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is [(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol
PubChem CID59454350
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name[(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol
SMILESCNc1cc(N2CCN(C)C[C@H]2CO)ccc1OC(F)(F)F
InChIInChI=1S/C14H20F3N3O2/c1-18-12-7-10(3-4-13(12)22-14(15,16)17)20-6-5-19(2)8-11(20)9-21/h3-4,7,11,18,21H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyFGUGHJNABBLVSB-NSHDSACASA-N
XLogP1.74
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol?
The IUPAC name of [(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol (CID 59454350) is [(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol.
What is the SMILES notation for [(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol?
The canonical SMILES for [(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol is CNc1cc(N2CCN(C)C[C@H]2CO)ccc1OC(F)(F)F.
What is the InChIKey of [(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol?
The InChIKey is FGUGHJNABBLVSB-NSHDSACASA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-18-12-7-10(3-4-13(12)22-14(15,16)17)20-6-5-19(2)8-11(20)9-21/h3-4,7,11,18,21H,5-6,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol?
[(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol has a molecular weight of 319.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methyl-1-[3-(methylamino)-4-(trifluoromethoxy)phenyl]piperazin-2-yl]methanol is sourced from PubChem (CID 59454350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).