2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

C14H21Cl2FN2O — CID 171300679

IUPAC2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@H](c1cc(C)cc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19FN2O.2ClH/c1-3-13(17-6-4-16-5-7-17)11-8-10(2)9-12(15)14(11)18;;/h3,8-9,13,16,18H,1,4-7H2,2H3;2*1H/t13-;;/m1../s1
InChIKeySIOCDMAJVMPHFY-FFXKMJQXSA-N
MW323.24 g/mol
LogP2.82
Rot. Bonds3

About 2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (PubChem CID 171300679) has the molecular formula C14H21Cl2FN2O and a molecular weight of 323.24 g/mol. Its IUPAC name is 2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
PubChem CID171300679
Molecular FormulaC14H21Cl2FN2O
Molecular Weight323.24 g/mol
Exact Mass322.10
IUPAC Name2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@H](c1cc(C)cc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19FN2O.2ClH/c1-3-13(17-6-4-16-5-7-17)11-8-10(2)9-12(15)14(11)18;;/h3,8-9,13,16,18H,1,4-7H2,2H3;2*1H/t13-;;/m1../s1
InChIKeySIOCDMAJVMPHFY-FFXKMJQXSA-N
XLogP2.82
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
CID 171298799
2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300674
2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171298231
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride
CID 171300705
2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171297559
2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297800
2-fluoro-4-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171298227
1-[(1S)-1-(4-fluoro-2-methylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171275255
2,4-dichloro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171272180
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171163000
2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298220
4-fluoro-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171168152

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The IUPAC name of 2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (CID 171300679) is 2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The canonical SMILES for 2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is C=C[C@H](c1cc(C)cc(F)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The InChIKey is SIOCDMAJVMPHFY-FFXKMJQXSA-N. The full InChI is InChI=1S/C14H19FN2O.2ClH/c1-3-13(17-6-4-16-5-7-17)11-8-10(2)9-12(15)14(11)18;;/h3,8-9,13,16,18H,1,4-7H2,2H3;2*1H/t13-;;/m1../s1.
What are the key properties of 2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride has a molecular weight of 323.24 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171300679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).