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

C14H20ClF3N2O2 — CID 171179616

IUPAC(3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCOc1ccc(F)cc1[C@@H](N1CCNCC1)C(F)(F)CO.Cl
InChIInChI=1S/C14H19F3N2O2.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
InChIKeyWJZDNYGXVZQCOW-BTQNPOSSSA-N
MW340.77 g/mol
LogP1.83
Rot. Bonds5

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

(3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171179616) has the molecular formula C14H20ClF3N2O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is (3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171179616
Molecular FormulaC14H20ClF3N2O2
Molecular Weight340.77 g/mol
Exact Mass340.12
IUPAC Name(3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCOc1ccc(F)cc1[C@@H](N1CCNCC1)C(F)(F)CO.Cl
InChIInChI=1S/C14H19F3N2O2.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
InChIKeyWJZDNYGXVZQCOW-BTQNPOSSSA-N
XLogP1.83
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181830
(3R)-2,2-difluoro-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180267
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179488
(3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175674
(3R)-3-(2,6-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178786
(3R)-2,2-difluoro-3-(2-fluoro-6-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180842
(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177632
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171164790
1-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171164703
(3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190084
(3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171181184
(3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176771

Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171179616) is (3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is COc1ccc(F)cc1[C@@H](N1CCNCC1)C(F)(F)CO.Cl.
What is the InChIKey of (3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is WJZDNYGXVZQCOW-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H19F3N2O2.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)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 340.77 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171179616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).