1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride

C14H20ClF3N2O — CID 171179855

IUPAC1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride
SMILESCOc1cc([C@H](CC(F)F)N2CCNCC2)ccc1F.Cl
InChIInChI=1S/C14H19F3N2O.ClH/c1-20-13-8-10(2-3-11(13)15)12(9-14(16)17)19-6-4-18-5-7-19;/h2-3,8,12,14,18H,4-7,9H2,1H3;1H/t12-;/m0./s1
InChIKeyKRUPDEHCVNOGEU-YDALLXLXSA-N
MW324.77 g/mol
LogP2.86
Rot. Bonds5

About 1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride

1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride (PubChem CID 171179855) has the molecular formula C14H20ClF3N2O and a molecular weight of 324.77 g/mol. Its IUPAC name is 1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride
PubChem CID171179855
Molecular FormulaC14H20ClF3N2O
Molecular Weight324.77 g/mol
Exact Mass324.12
IUPAC Name1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride
SMILESCOc1cc([C@H](CC(F)F)N2CCNCC2)ccc1F.Cl
InChIInChI=1S/C14H19F3N2O.ClH/c1-20-13-8-10(2-3-11(13)15)12(9-14(16)17)19-6-4-18-5-7-19;/h2-3,8,12,14,18H,4-7,9H2,1H3;1H/t12-;/m0./s1
InChIKeyKRUPDEHCVNOGEU-YDALLXLXSA-N
XLogP2.86
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302731
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175616
1-[(1R)-3,3-difluoro-1-(4-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171175381
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171168816
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine
CID 171290660
1-[(1R)-3,3-difluoro-1-(4-methoxyphenyl)propyl]piperazine
CID 171175380
1-[(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182335
1-[(1S)-1-(3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171178562
1-[(S)-cyclopentyl-(4-fluoro-3-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171164961
1-[(S)-cyclobutyl-(4-fluoro-3-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171179720
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273417
1-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropyl]piperazine
CID 171164988

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride (CID 171179855) is 1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride is COc1cc([C@H](CC(F)F)N2CCNCC2)ccc1F.Cl.
What is the InChIKey of 1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride?
The InChIKey is KRUPDEHCVNOGEU-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19F3N2O.ClH/c1-20-13-8-10(2-3-11(13)15)12(9-14(16)17)19-6-4-18-5-7-19;/h2-3,8,12,14,18H,4-7,9H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride?
1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride has a molecular weight of 324.77 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride is sourced from PubChem (CID 171179855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).