(3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

C15H21ClF2N2O — CID 171177098

IUPAC(3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCC(C)(CO)[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C15H21ClF2N2O/c1-15(2,9-21)14(20-7-5-19-6-8-20)12-10(17)3-4-11(18)13(12)16/h3-4,14,19,21H,5-9H2,1-2H3/t14-/m0/s1
InChIKeyOADDRLDLNBIDBV-AWEZNQCLSA-N
MW318.80 g/mol
LogP2.58
Rot. Bonds4

About (3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

(3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (PubChem CID 171177098) has the molecular formula C15H21ClF2N2O and a molecular weight of 318.80 g/mol. Its IUPAC name is (3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
PubChem CID171177098
Molecular FormulaC15H21ClF2N2O
Molecular Weight318.80 g/mol
Exact Mass318.13
IUPAC Name(3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCC(C)(CO)[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C15H21ClF2N2O/c1-15(2,9-21)14(20-7-5-19-6-8-20)12-10(17)3-4-11(18)13(12)16/h3-4,14,19,21H,5-9H2,1-2H3/t14-/m0/s1
InChIKeyOADDRLDLNBIDBV-AWEZNQCLSA-N
XLogP2.58
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 52.58
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

(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171181372
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171171613
(3S)-3-(2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179281
(3R)-3-(2-chloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175887
(3S)-3-(2,6-difluoro-3-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180645
(3R)-3-(2-chloro-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176270
(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177983
(3R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176691
(3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171180396
(3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180437
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171166459
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176463

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (CID 171177098) is (3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is CC(C)(CO)[C@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.
What is the InChIKey of (3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The InChIKey is OADDRLDLNBIDBV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21ClF2N2O/c1-15(2,9-21)14(20-7-5-19-6-8-20)12-10(17)3-4-11(18)13(12)16/h3-4,14,19,21H,5-9H2,1-2H3/t14-/m0/s1.
What are the key properties of (3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
(3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol has a molecular weight of 318.80 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171177098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).