2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride

C13H21Cl2FN2O — CID 171288255

IUPAC2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
SMILESCc1ccc(O)c([C@@H](CF)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C13H19FN2O.2ClH/c1-10-2-3-13(17)11(8-10)12(9-14)16-6-4-15-5-7-16;;/h2-3,8,12,15,17H,4-7,9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyINJBDAPCQWBYJO-CURYUGHLSA-N
MW311.23 g/mol
LogP2.46
Rot. Bonds3

About 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride

2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride (PubChem CID 171288255) has the molecular formula C13H21Cl2FN2O and a molecular weight of 311.23 g/mol. Its IUPAC name is 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
PubChem CID171288255
Molecular FormulaC13H21Cl2FN2O
Molecular Weight311.23 g/mol
Exact Mass310.10
IUPAC Name2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
SMILESCc1ccc(O)c([C@@H](CF)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C13H19FN2O.2ClH/c1-10-2-3-13(17)11(8-10)12(9-14)16-6-4-15-5-7-16;;/h2-3,8,12,15,17H,4-7,9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyINJBDAPCQWBYJO-CURYUGHLSA-N
XLogP2.46
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 52.46
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

4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310034
1-[(1R)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;hydrochloride
CID 171182420
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288275
4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171288282
4-chloro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272111
1-[(1R)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine
CID 171182419
4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride
CID 171181716
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride
CID 171163343
4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
CID 171182505
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol
CID 171181715
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol
CID 171182033

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride?
The IUPAC name of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride (CID 171288255) is 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride?
The canonical SMILES for 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride is Cc1ccc(O)c([C@@H](CF)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride?
The InChIKey is INJBDAPCQWBYJO-CURYUGHLSA-N. The full InChI is InChI=1S/C13H19FN2O.2ClH/c1-10-2-3-13(17)11(8-10)12(9-14)16-6-4-15-5-7-16;;/h2-3,8,12,15,17H,4-7,9H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride?
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride has a molecular weight of 311.23 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride is sourced from PubChem (CID 171288255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).