6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol

C15H20ClFN2O — CID 171302070

IUPAC6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
SMILESC=CCC[C@H](c1c(F)ccc(Cl)c1O)N1CCNCC1
InChIInChI=1S/C15H20ClFN2O/c1-2-3-4-13(19-9-7-18-8-10-19)14-12(17)6-5-11(16)15(14)20/h2,5-6,13,18,20H,1,3-4,7-10H2/t13-/m1/s1
InChIKeyPWPRBUJTCJQXGP-CYBMUJFWSA-N
MW298.79 g/mol
LogP3.10
Rot. Bonds5

About 6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol

6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol (PubChem CID 171302070) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol.

Molecular Properties

Compound Name6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
PubChem CID171302070
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
SMILESC=CCC[C@H](c1c(F)ccc(Cl)c1O)N1CCNCC1
InChIInChI=1S/C15H20ClFN2O/c1-2-3-4-13(19-9-7-18-8-10-19)14-12(17)6-5-11(16)15(14)20/h2,5-6,13,18,20H,1,3-4,7-10H2/t13-/m1/s1
InChIKeyPWPRBUJTCJQXGP-CYBMUJFWSA-N
XLogP3.10
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 53.10
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

1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)pent-4-enyl]piperazine
CID 171296385
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297712
1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine
CID 171282007
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)pent-4-enyl]piperazine
CID 171293030
2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298512
1-[(1R)-1-(2,6-dichlorophenyl)pent-4-enyl]piperazine
CID 171284992
3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300086
1-[(1S)-1-(5-chloro-2-fluorophenyl)pent-4-enyl]piperazine
CID 171275471
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298112
1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163168
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300886
4-chloro-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171295975

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol?
The IUPAC name of 6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol (CID 171302070) is 6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol.
What is the SMILES notation for 6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol?
The canonical SMILES for 6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol is C=CCC[C@H](c1c(F)ccc(Cl)c1O)N1CCNCC1.
What is the InChIKey of 6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol?
The InChIKey is PWPRBUJTCJQXGP-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-2-3-4-13(19-9-7-18-8-10-19)14-12(17)6-5-11(16)15(14)20/h2,5-6,13,18,20H,1,3-4,7-10H2/t13-/m1/s1.
What are the key properties of 6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol?
6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol has a molecular weight of 298.79 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol is sourced from PubChem (CID 171302070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).