2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride

C14H19Cl2F3N2O — CID 171301249

IUPAC2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride
SMILESCl.Cl.Oc1cc(F)c(F)c(F)c1[C@@H](C1CC1)N1CCNCC1
InChIInChI=1S/C14H17F3N2O.2ClH/c15-9-7-10(20)11(13(17)12(9)16)14(8-1-2-8)19-5-3-18-4-6-19;;/h7-8,14,18,20H,1-6H2;2*1H/t14-;;/m1../s1
InChIKeyCEXGYNGPEPNBKB-FMOMHUKBSA-N
MW359.22 g/mol
LogP3.01
Rot. Bonds3

About 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride

2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride (PubChem CID 171301249) has the molecular formula C14H19Cl2F3N2O and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride.

Molecular Properties

Compound Name2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride
PubChem CID171301249
Molecular FormulaC14H19Cl2F3N2O
Molecular Weight359.22 g/mol
Exact Mass358.08
IUPAC Name2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride
SMILESCl.Cl.Oc1cc(F)c(F)c(F)c1[C@@H](C1CC1)N1CCNCC1
InChIInChI=1S/C14H17F3N2O.2ClH/c15-9-7-10(20)11(13(17)12(9)16)14(8-1-2-8)19-5-3-18-4-6-19;;/h7-8,14,18,20H,1-6H2;2*1H/t14-;;/m1../s1
InChIKeyCEXGYNGPEPNBKB-FMOMHUKBSA-N
XLogP3.01
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.01
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-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol
CID 171301248
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,4,5-trifluorophenol;dihydrochloride
CID 171298785
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3,5-difluorophenol
CID 171300130
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3,5-difluorophenol
CID 171300132
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,4,5-trifluorophenol;dihydrochloride
CID 171298789
1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171277670
3,5-dichloro-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenol
CID 171296427
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,3,5-triol
CID 171284672
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride
CID 171298010
1-[(R)-cyclopropyl-(2,3,4-trifluorophenyl)methyl]piperazine;dihydrochloride
CID 171290613
1-[(R)-cyclopentyl-(2,3,4,5,6-pentafluorophenyl)methyl]piperazine
CID 171172190
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride
CID 171300095

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride?
The IUPAC name of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride (CID 171301249) is 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride.
What is the SMILES notation for 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride?
The canonical SMILES for 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride is Cl.Cl.Oc1cc(F)c(F)c(F)c1[C@@H](C1CC1)N1CCNCC1.
What is the InChIKey of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride?
The InChIKey is CEXGYNGPEPNBKB-FMOMHUKBSA-N. The full InChI is InChI=1S/C14H17F3N2O.2ClH/c15-9-7-10(20)11(13(17)12(9)16)14(8-1-2-8)19-5-3-18-4-6-19;;/h7-8,14,18,20H,1-6H2;2*1H/t14-;;/m1../s1.
What are the key properties of 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride?
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride has a molecular weight of 359.22 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,4,5-trifluorophenol;dihydrochloride is sourced from PubChem (CID 171301249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).