1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine

C13H17F3N2O — CID 171290660

IUPAC1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine
SMILESCOc1cc([C@@H](C(F)F)N2CCNCC2)ccc1F
InChIInChI=1S/C13H17F3N2O/c1-19-11-8-9(2-3-10(11)14)12(13(15)16)18-6-4-17-5-7-18/h2-3,8,12-13,17H,4-7H2,1H3/t12-/m0/s1
InChIKeyJGRWIBOYPGCDQU-LBPRGKRZSA-N
MW274.29 g/mol
LogP2.05
Rot. Bonds4

About 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine

1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine (PubChem CID 171290660) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine
PubChem CID171290660
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine
SMILESCOc1cc([C@@H](C(F)F)N2CCNCC2)ccc1F
InChIInChI=1S/C13H17F3N2O/c1-19-11-8-9(2-3-10(11)14)12(13(15)16)18-6-4-17-5-7-18/h2-3,8,12-13,17H,4-7H2,1H3/t12-/m0/s1
InChIKeyJGRWIBOYPGCDQU-LBPRGKRZSA-N
XLogP2.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171290688
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171286398
1-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropyl]piperazine
CID 171164988
1-[(1S)-3,3-difluoro-1-(4-fluoro-3-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171179855
1-[(S)-cyclobutyl-(4-fluoro-3-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171179720
1-[(S)-cyclopentyl-(4-fluoro-3-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171164961
1-[(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]piperazine
CID 171287219
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304379
1-[(1R)-2,2-difluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171282753
1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171287859
1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302731
1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride
CID 171296858

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine?
The IUPAC name of 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine (CID 171290660) is 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine?
The canonical SMILES for 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine is COc1cc([C@@H](C(F)F)N2CCNCC2)ccc1F.
What is the InChIKey of 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine?
The InChIKey is JGRWIBOYPGCDQU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-19-11-8-9(2-3-10(11)14)12(13(15)16)18-6-4-17-5-7-18/h2-3,8,12-13,17H,4-7H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine?
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine has a molecular weight of 274.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 171290660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).