2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol

C13H15Cl2F3N2O — CID 171162681

IUPAC2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15Cl2F3N2O/c14-8-5-9(12(21)10(15)6-8)11(7-13(16,17)18)20-3-1-19-2-4-20/h5-6,11,19,21H,1-4,7H2/t11-/m0/s1
InChIKeyDQWJNZNYSWSMJP-NSHDSACASA-N
MW343.18 g/mol
LogP3.60
Rot. Bonds3

About 2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol

2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol (PubChem CID 171162681) has the molecular formula C13H15Cl2F3N2O and a molecular weight of 343.18 g/mol. Its IUPAC name is 2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
PubChem CID171162681
Molecular FormulaC13H15Cl2F3N2O
Molecular Weight343.18 g/mol
Exact Mass342.05
IUPAC Name2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15Cl2F3N2O/c14-8-5-9(12(21)10(15)6-8)11(7-13(16,17)18)20-3-1-19-2-4-20/h5-6,11,19,21H,1-4,7H2/t11-/m0/s1
InChIKeyDQWJNZNYSWSMJP-NSHDSACASA-N
XLogP3.60
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.60
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-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171172752
2,4-dichloro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171174905
1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303036
1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163680
2,4-dichloro-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171308533
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171167989
1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303000
2-bromo-4-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298165
2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300644
4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171297725
4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299645
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302824

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol (CID 171162681) is 2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol is Oc1c(Cl)cc(Cl)cc1[C@H](CC(F)(F)F)N1CCNCC1.
What is the InChIKey of 2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The InChIKey is DQWJNZNYSWSMJP-NSHDSACASA-N. The full InChI is InChI=1S/C13H15Cl2F3N2O/c14-8-5-9(12(21)10(15)6-8)11(7-13(16,17)18)20-3-1-19-2-4-20/h5-6,11,19,21H,1-4,7H2/t11-/m0/s1.
What are the key properties of 2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol has a molecular weight of 343.18 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171162681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).