2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride

C15H21Cl2F3N2O2 — CID 171301809

IUPAC2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride
SMILESCl.Cl.Oc1c(OC(F)(F)F)cccc1[C@@H](C1CC1)N1CCNCC1
InChIInChI=1S/C15H19F3N2O2.2ClH/c16-15(17,18)22-12-3-1-2-11(14(12)21)13(10-4-5-10)20-8-6-19-7-9-20;;/h1-3,10,13,19,21H,4-9H2;2*1H/t13-;;/m1../s1
InChIKeyKSEZDNNOVIMJQP-FFXKMJQXSA-N
MW389.25 g/mol
LogP3.49
Rot. Bonds4

About 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride

2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride (PubChem CID 171301809) has the molecular formula C15H21Cl2F3N2O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride
PubChem CID171301809
Molecular FormulaC15H21Cl2F3N2O2
Molecular Weight389.25 g/mol
Exact Mass388.09
IUPAC Name2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride
SMILESCl.Cl.Oc1c(OC(F)(F)F)cccc1[C@@H](C1CC1)N1CCNCC1
InChIInChI=1S/C15H19F3N2O2.2ClH/c16-15(17,18)22-12-3-1-2-11(14(12)21)13(10-4-5-10)20-8-6-19-7-9-20;;/h1-3,10,13,19,21H,4-9H2;2*1H/t13-;;/m1../s1
InChIKeyKSEZDNNOVIMJQP-FFXKMJQXSA-N
XLogP3.49
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-cyclohexyl-[2-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171166606
1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279601
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171299324
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171301804
1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280476
2-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171294267
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171299347
2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171301823
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol;hydrochloride
CID 171175033
2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284023
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171274651
1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279602

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride?
The IUPAC name of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride (CID 171301809) is 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride.
What is the SMILES notation for 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride?
The canonical SMILES for 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride is Cl.Cl.Oc1c(OC(F)(F)F)cccc1[C@@H](C1CC1)N1CCNCC1.
What is the InChIKey of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride?
The InChIKey is KSEZDNNOVIMJQP-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H19F3N2O2.2ClH/c16-15(17,18)22-12-3-1-2-11(14(12)21)13(10-4-5-10)20-8-6-19-7-9-20;;/h1-3,10,13,19,21H,4-9H2;2*1H/t13-;;/m1../s1.
What are the key properties of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride?
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride has a molecular weight of 389.25 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride is sourced from PubChem (CID 171301809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).