1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine

C13H15F5N2O — CID 171293140

IUPAC1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine
SMILESFC(F)[C@H](c1cccc(OC(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H15F5N2O/c14-12(15)11(20-6-4-19-5-7-20)9-2-1-3-10(8-9)21-13(16,17)18/h1-3,8,11-12,19H,4-7H2/t11-/m0/s1
InChIKeyGVXZMWOUTBGUPK-NSHDSACASA-N
MW310.27 g/mol
LogP2.80
Rot. Bonds4

About 1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine

1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine (PubChem CID 171293140) has the molecular formula C13H15F5N2O and a molecular weight of 310.27 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine
PubChem CID171293140
Molecular FormulaC13H15F5N2O
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine
SMILESFC(F)[C@H](c1cccc(OC(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H15F5N2O/c14-12(15)11(20-6-4-19-5-7-20)9-2-1-3-10(8-9)21-13(16,17)18/h1-3,8,11-12,19H,4-7H2/t11-/m0/s1
InChIKeyGVXZMWOUTBGUPK-NSHDSACASA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104754
1-[(1R)-2,2-difluoro-1-(3-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171281175
1-[(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine
CID 171310343
1-[(S)-thiophen-3-yl-[3-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171177341
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279473
3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285431
1-[(1R)-1-(3-bromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171273311
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171308077
1-[(1S)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171309375
1-[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171171215
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171172081
1-[(R)-(5-chlorothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171180732

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine?
The IUPAC name of 1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine (CID 171293140) is 1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine?
The canonical SMILES for 1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine is FC(F)[C@H](c1cccc(OC(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine?
The InChIKey is GVXZMWOUTBGUPK-NSHDSACASA-N. The full InChI is InChI=1S/C13H15F5N2O/c14-12(15)11(20-6-4-19-5-7-20)9-2-1-3-10(8-9)21-13(16,17)18/h1-3,8,11-12,19H,4-7H2/t11-/m0/s1.
What are the key properties of 1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine?
1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine has a molecular weight of 310.27 g/mol, XLogP of 2.80, 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-[3-(trifluoromethoxy)phenyl]ethyl]piperazine is sourced from PubChem (CID 171293140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).