2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride

C16H25Cl2FN2O — CID 171300705

IUPAC2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride
SMILESCc1cc(F)c(O)c([C@@H](CC2CC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C16H23FN2O.2ClH/c1-11-8-13(16(20)14(17)9-11)15(10-12-2-3-12)19-6-4-18-5-7-19;;/h8-9,12,15,18,20H,2-7,10H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyXTTBDYGVXHWMRU-QCUBGVIVSA-N
MW351.29 g/mol
LogP3.43
Rot. Bonds4

About 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride

2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride (PubChem CID 171300705) has the molecular formula C16H25Cl2FN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride
PubChem CID171300705
Molecular FormulaC16H25Cl2FN2O
Molecular Weight351.29 g/mol
Exact Mass350.13
IUPAC Name2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride
SMILESCc1cc(F)c(O)c([C@@H](CC2CC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C16H23FN2O.2ClH/c1-11-8-13(16(20)14(17)9-11)15(10-12-2-3-12)19-6-4-18-5-7-19;;/h8-9,12,15,18,20H,2-7,10H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyXTTBDYGVXHWMRU-QCUBGVIVSA-N
XLogP3.43
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-2-cyclopropyl-1-(2-fluoro-4-methylphenyl)ethyl]piperazine;hydrochloride
CID 171163632
2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171298227
3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride
CID 171301305
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288275
2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171298231
6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol
CID 171297905
2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298220
2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300674
1-[(1S)-2-cyclopropyl-1-(2,4,6-trimethylphenyl)ethyl]piperazine;dihydrochloride
CID 171277972
2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300679
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol
CID 171162953
2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride
CID 171297826

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride?
The IUPAC name of 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride (CID 171300705) is 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride.
What is the SMILES notation for 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride?
The canonical SMILES for 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride is Cc1cc(F)c(O)c([C@@H](CC2CC2)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride?
The InChIKey is XTTBDYGVXHWMRU-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H23FN2O.2ClH/c1-11-8-13(16(20)14(17)9-11)15(10-12-2-3-12)19-6-4-18-5-7-19;;/h8-9,12,15,18,20H,2-7,10H2,1H3;2*1H/t15-;;/m1../s1.
What are the key properties of 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride?
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride has a molecular weight of 351.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride is sourced from PubChem (CID 171300705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).