1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine

C15H19F5N2O — CID 171181578

IUPAC1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine
SMILESCOc1cc(C(F)(F)F)ccc1[C@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C15H19F5N2O/c1-23-13-8-10(15(18,19)20)2-3-11(13)12(9-14(16)17)22-6-4-21-5-7-22/h2-3,8,12,14,21H,4-7,9H2,1H3/t12-/m0/s1
InChIKeyFYTIPPZRGVGFOJ-LBPRGKRZSA-N
MW338.32 g/mol
LogP3.32
Rot. Bonds5

About 1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine

1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine (PubChem CID 171181578) has the molecular formula C15H19F5N2O and a molecular weight of 338.32 g/mol. Its IUPAC name is 1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine
PubChem CID171181578
Molecular FormulaC15H19F5N2O
Molecular Weight338.32 g/mol
Exact Mass338.14
IUPAC Name1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine
SMILESCOc1cc(C(F)(F)F)ccc1[C@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C15H19F5N2O/c1-23-13-8-10(15(18,19)20)2-3-11(13)12(9-14(16)17)22-6-4-21-5-7-22/h2-3,8,12,14,21H,4-7,9H2,1H3/t12-/m0/s1
InChIKeyFYTIPPZRGVGFOJ-LBPRGKRZSA-N
XLogP3.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171297006
4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol
CID 171178711
1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171284372
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171296986
1-[(R)-cyclopropyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171296994
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177157
1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171181596
1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171181597
1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171167987
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178940
1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177858
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178365

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine?
The IUPAC name of 1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine (CID 171181578) is 1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine.
What is the SMILES notation for 1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine?
The canonical SMILES for 1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine is COc1cc(C(F)(F)F)ccc1[C@H](CC(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine?
The InChIKey is FYTIPPZRGVGFOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19F5N2O/c1-23-13-8-10(15(18,19)20)2-3-11(13)12(9-14(16)17)22-6-4-21-5-7-22/h2-3,8,12,14,21H,4-7,9H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine?
1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine has a molecular weight of 338.32 g/mol, XLogP of 3.32, 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-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine is sourced from PubChem (CID 171181578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).