2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride

C15H21Cl2F3N2O — CID 171298785

IUPAC2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride
SMILESCl.Cl.Oc1cc(F)c(F)c(F)c1[C@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C15H19F3N2O.2ClH/c16-10-8-12(21)13(15(18)14(10)17)11(7-9-1-2-9)20-5-3-19-4-6-20;;/h8-9,11,19,21H,1-7H2;2*1H/t11-;;/m0../s1
InChIKeyDJBFUUDUXHUSDK-IDMXKUIJSA-N
MW373.25 g/mol
LogP3.40
Rot. Bonds4

About 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride

2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride (PubChem CID 171298785) has the molecular formula C15H21Cl2F3N2O and a molecular weight of 373.25 g/mol. Its IUPAC name is 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride
PubChem CID171298785
Molecular FormulaC15H21Cl2F3N2O
Molecular Weight373.25 g/mol
Exact Mass372.10
IUPAC Name2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride
SMILESCl.Cl.Oc1cc(F)c(F)c(F)c1[C@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C15H19F3N2O.2ClH/c16-10-8-12(21)13(15(18)14(10)17)11(7-9-1-2-9)20-5-3-19-4-6-20;;/h8-9,11,19,21H,1-7H2;2*1H/t11-;;/m0../s1
InChIKeyDJBFUUDUXHUSDK-IDMXKUIJSA-N
XLogP3.40
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol
CID 171284684
1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine
CID 171166805
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride
CID 171301249
1-[(1R)-2-cyclopropyl-1-(2,4,6-trifluorophenyl)ethyl]piperazine;hydrochloride
CID 171169982
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol
CID 171301248
1-[(1R)-2-cyclopropyl-1-(2,4,6-trifluorophenyl)ethyl]piperazine
CID 171169981
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethylphenol;dihydrochloride
CID 171272960
1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171283788
6-bromo-2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol
CID 171300464
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol
CID 171162953
5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3-diol;dihydrochloride
CID 171273867
1-[(1S)-2-cyclopropyl-1-(2,4,6-trimethylphenyl)ethyl]piperazine;dihydrochloride
CID 171277972

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride?
The IUPAC name of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride (CID 171298785) is 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride?
The canonical SMILES for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride is Cl.Cl.Oc1cc(F)c(F)c(F)c1[C@H](CC1CC1)N1CCNCC1.
What is the InChIKey of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride?
The InChIKey is DJBFUUDUXHUSDK-IDMXKUIJSA-N. The full InChI is InChI=1S/C15H19F3N2O.2ClH/c16-10-8-12(21)13(15(18)14(10)17)11(7-9-1-2-9)20-5-3-19-4-6-20;;/h8-9,11,19,21H,1-7H2;2*1H/t11-;;/m0../s1.
What are the key properties of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride?
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride has a molecular weight of 373.25 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride is sourced from PubChem (CID 171298785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).