(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

C15H21Cl2FN2O — CID 171181372

IUPAC(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCC(C)(CO)[C@@H](c1c(F)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C15H21Cl2FN2O/c1-15(2,9-21)14(20-7-5-19-6-8-20)12-11(18)4-3-10(16)13(12)17/h3-4,14,19,21H,5-9H2,1-2H3/t14-/m1/s1
InChIKeyONXONRFEBURJEQ-CQSZACIVSA-N
MW335.25 g/mol
LogP3.10
Rot. Bonds4

About (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (PubChem CID 171181372) has the molecular formula C15H21Cl2FN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
PubChem CID171181372
Molecular FormulaC15H21Cl2FN2O
Molecular Weight335.25 g/mol
Exact Mass334.10
IUPAC Name(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCC(C)(CO)[C@@H](c1c(F)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C15H21Cl2FN2O/c1-15(2,9-21)14(20-7-5-19-6-8-20)12-11(18)4-3-10(16)13(12)17/h3-4,14,19,21H,5-9H2,1-2H3/t14-/m1/s1
InChIKeyONXONRFEBURJEQ-CQSZACIVSA-N
XLogP3.10
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171177098
(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177983
(3R)-3-(2-chloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175887
(3S)-3-(2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179281
(3S)-3-(2,6-difluoro-3-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180645
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171296366
(3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180437
(3R)-3-(2-chloro-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176270
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176463
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171171613
(3R)-3-(2,3-dichlorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190034
(3R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176691

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (CID 171181372) is (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is CC(C)(CO)[C@@H](c1c(F)ccc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The InChIKey is ONXONRFEBURJEQ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21Cl2FN2O/c1-15(2,9-21)14(20-7-5-19-6-8-20)12-11(18)4-3-10(16)13(12)17/h3-4,14,19,21H,5-9H2,1-2H3/t14-/m1/s1.
What are the key properties of (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol has a molecular weight of 335.25 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171181372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).