6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol

C16H23FN2O — CID 171297905

IUPAC6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol
SMILESCc1ccc([C@H](CC2CC2)N2CCNCC2)c(O)c1F
InChIInChI=1S/C16H23FN2O/c1-11-2-5-13(16(20)15(11)17)14(10-12-3-4-12)19-8-6-18-7-9-19/h2,5,12,14,18,20H,3-4,6-10H2,1H3/t14-/m0/s1
InChIKeyQDJQIWSHPSNUOJ-AWEZNQCLSA-N
MW278.37 g/mol
LogP2.59
Rot. Bonds4

About 6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol

6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol (PubChem CID 171297905) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol.

Molecular Properties

Compound Name6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol
PubChem CID171297905
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol
SMILESCc1ccc([C@H](CC2CC2)N2CCNCC2)c(O)c1F
InChIInChI=1S/C16H23FN2O/c1-11-2-5-13(16(20)15(11)17)14(10-12-3-4-12)19-8-6-18-7-9-19/h2,5,12,14,18,20H,3-4,6-10H2,1H3/t14-/m0/s1
InChIKeyQDJQIWSHPSNUOJ-AWEZNQCLSA-N
XLogP2.59
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.59
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

2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300383
2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride
CID 171297826
3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171287332
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol
CID 171162953
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride
CID 171300705
1-[(1R)-2-cyclopropyl-1-(4-methylnaphthalen-1-yl)ethyl]piperazine;dihydrochloride
CID 171292446
1-[(1S)-2-cyclopropyl-1-(2-fluoro-4-methylphenyl)ethyl]piperazine;hydrochloride
CID 171163632
1-[(1R)-2-cyclopropyl-1-(3-fluoro-2-methylphenyl)ethyl]piperazine
CID 171169448
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171164566
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288275
2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171297587
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethylphenol;dihydrochloride
CID 171272960

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol?
The IUPAC name of 6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol (CID 171297905) is 6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol.
What is the SMILES notation for 6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol?
The canonical SMILES for 6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol is Cc1ccc([C@H](CC2CC2)N2CCNCC2)c(O)c1F.
What is the InChIKey of 6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol?
The InChIKey is QDJQIWSHPSNUOJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-11-2-5-13(16(20)15(11)17)14(10-12-3-4-12)19-8-6-18-7-9-19/h2,5,12,14,18,20H,3-4,6-10H2,1H3/t14-/m0/s1.
What are the key properties of 6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol?
6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol has a molecular weight of 278.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol is sourced from PubChem (CID 171297905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).