4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol

C13H16ClF3N2O — CID 171177895

IUPAC4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESCc1cc(Cl)cc([C@H](N2CCNCC2)C(F)(F)F)c1O
InChIInChI=1S/C13H16ClF3N2O/c1-8-6-9(14)7-10(11(8)20)12(13(15,16)17)19-4-2-18-3-5-19/h6-7,12,18,20H,2-5H2,1H3/t12-/m0/s1
InChIKeyRQBDDMDHJLZOLY-LBPRGKRZSA-N
MW308.73 g/mol
LogP2.86
Rot. Bonds2

About 4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol

4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171177895) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171177895
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESCc1cc(Cl)cc([C@H](N2CCNCC2)C(F)(F)F)c1O
InChIInChI=1S/C13H16ClF3N2O/c1-8-6-9(14)7-10(11(8)20)12(13(15,16)17)19-4-2-18-3-5-19/h6-7,12,18,20H,2-5H2,1H3/t12-/m0/s1
InChIKeyRQBDDMDHJLZOLY-LBPRGKRZSA-N
XLogP2.86
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.86
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

2,4-dichloro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171174905
4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171172752
1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171177581
1-[(1R)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180965
2,6-dimethyl-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277630
4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
CID 171183229
1-[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178960
4-chloro-2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171283334
6-fluoro-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298001
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171164807
3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298401
2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171162681

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (CID 171177895) is 4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is Cc1cc(Cl)cc([C@H](N2CCNCC2)C(F)(F)F)c1O.
What is the InChIKey of 4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is RQBDDMDHJLZOLY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16ClF3N2O/c1-8-6-9(14)7-10(11(8)20)12(13(15,16)17)19-4-2-18-3-5-19/h6-7,12,18,20H,2-5H2,1H3/t12-/m0/s1.
What are the key properties of 4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 308.73 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171177895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).