(3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

C18H23ClF2N2O2 — CID 171175129

IUPAC(3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCOc1ccc2cc([C@H](N3CCNCC3)C(F)(F)CO)ccc2c1.Cl
InChIInChI=1S/C18H22F2N2O2.ClH/c1-24-16-5-4-13-10-15(3-2-14(13)11-16)17(18(19,20)12-23)22-8-6-21-7-9-22;/h2-5,10-11,17,21,23H,6-9,12H2,1H3;1H/t17-;/m0./s1
InChIKeyXIGMFZWPLHIYAL-LMOVPXPDSA-N
MW372.84 g/mol
LogP2.84
Rot. Bonds5

About (3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171175129) has the molecular formula C18H23ClF2N2O2 and a molecular weight of 372.84 g/mol. Its IUPAC name is (3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171175129
Molecular FormulaC18H23ClF2N2O2
Molecular Weight372.84 g/mol
Exact Mass372.14
IUPAC Name(3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCOc1ccc2cc([C@H](N3CCNCC3)C(F)(F)CO)ccc2c1.Cl
InChIInChI=1S/C18H22F2N2O2.ClH/c1-24-16-5-4-13-10-15(3-2-14(13)11-16)17(18(19,20)12-23)22-8-6-21-7-9-22;/h2-5,10-11,17,21,23H,6-9,12H2,1H3;1H/t17-;/m0./s1
InChIKeyXIGMFZWPLHIYAL-LMOVPXPDSA-N
XLogP2.84
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride with MolForge

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Related Compounds

(3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175314
(3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176771
(3R)-2,2-difluoro-3-[3-methoxy-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180237
(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177632
(3R)-2,2-difluoro-3-piperazin-1-yl-3-(4-trimethylsilyloxyphenyl)propan-1-ol;hydrochloride
CID 171179973
1-[(1R)-4,4,4-trifluoro-1-(6-methoxynaphthalen-2-yl)butyl]piperazine;hydrochloride
CID 171168427
(3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176371
(3R)-3-(4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190504
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171174977
(3S)-2,2-difluoro-3-(4-phenoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171176910
(3S)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol
CID 171189440
(3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178104

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171175129) is (3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is COc1ccc2cc([C@H](N3CCNCC3)C(F)(F)CO)ccc2c1.Cl.
What is the InChIKey of (3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is XIGMFZWPLHIYAL-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H22F2N2O2.ClH/c1-24-16-5-4-13-10-15(3-2-14(13)11-16)17(18(19,20)12-23)22-8-6-21-7-9-22;/h2-5,10-11,17,21,23H,6-9,12H2,1H3;1H/t17-;/m0./s1.
What are the key properties of (3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 372.84 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171175129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).