(3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

C14H20Cl2F2N2O2 — CID 171181830

IUPAC(3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCOc1ccc(Cl)cc1[C@@H](N1CCNCC1)C(F)(F)CO.Cl
InChIInChI=1S/C14H19ClF2N2O2.ClH/c1-21-12-3-2-10(15)8-11(12)13(14(16,17)9-20)19-6-4-18-5-7-19;/h2-3,8,13,18,20H,4-7,9H2,1H3;1H/t13-;/m1./s1
InChIKeyNBXTZDPHOKTNMC-BTQNPOSSSA-N
MW357.23 g/mol
LogP2.34
Rot. Bonds5

About (3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171181830) has the molecular formula C14H20Cl2F2N2O2 and a molecular weight of 357.23 g/mol. Its IUPAC name is (3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171181830
Molecular FormulaC14H20Cl2F2N2O2
Molecular Weight357.23 g/mol
Exact Mass356.09
IUPAC Name(3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCOc1ccc(Cl)cc1[C@@H](N1CCNCC1)C(F)(F)CO.Cl
InChIInChI=1S/C14H19ClF2N2O2.ClH/c1-21-12-3-2-10(15)8-11(12)13(14(16,17)9-20)19-6-4-18-5-7-19;/h2-3,8,13,18,20H,4-7,9H2,1H3;1H/t13-;/m1./s1
InChIKeyNBXTZDPHOKTNMC-BTQNPOSSSA-N
XLogP2.34
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride with MolForge

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Related Compounds

(3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179616
1-[(1S)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171177902
(3R)-3-(2,5-dichlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179059
(3R)-2,2-difluoro-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180267
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178966
(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190088
(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177632
(3R)-3-(2,6-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178786
(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171190087
(3S)-3-(5-chloro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 95486981
(3R)-2,2-difluoro-3-(2-fluoro-6-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180842
(3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171181184

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171181830) is (3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is COc1ccc(Cl)cc1[C@@H](N1CCNCC1)C(F)(F)CO.Cl.
What is the InChIKey of (3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is NBXTZDPHOKTNMC-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H19ClF2N2O2.ClH/c1-21-12-3-2-10(15)8-11(12)13(14(16,17)9-20)19-6-4-18-5-7-19;/h2-3,8,13,18,20H,4-7,9H2,1H3;1H/t13-;/m1./s1.
What are the key properties of (3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 357.23 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171181830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).