1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine

C15H15F9N2 — CID 171181492

IUPAC1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine
SMILESFc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C15H15F9N2/c16-10-6-8(14(19,20)21)5-9(15(22,23)24)13(10)11(7-12(17)18)26-3-1-25-2-4-26/h5-6,11-12,25H,1-4,7H2/t11-/m0/s1
InChIKeyPHBUZLWEUYQJDZ-NSHDSACASA-N
MW394.28 g/mol
LogP4.46
Rot. Bonds4

About 1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine

1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine (PubChem CID 171181492) has the molecular formula C15H15F9N2 and a molecular weight of 394.28 g/mol. Its IUPAC name is 1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine
PubChem CID171181492
Molecular FormulaC15H15F9N2
Molecular Weight394.28 g/mol
Exact Mass394.11
IUPAC Name1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine
SMILESFc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C15H15F9N2/c16-10-6-8(14(19,20)21)5-9(15(22,23)24)13(10)11(7-12(17)18)26-3-1-25-2-4-26/h5-6,11-12,25H,1-4,7H2/t11-/m0/s1
InChIKeyPHBUZLWEUYQJDZ-NSHDSACASA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171178106
1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171167831
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311313
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171296676
(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174858
1-[(1R)-2,2-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
CID 171284042
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171296681
1-[(1R)-2,2,2-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171284041
1-[(1R)-3,3-difluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171176567
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304931
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropyl]piperazine
CID 171177046
1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178051

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine?
The IUPAC name of 1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine (CID 171181492) is 1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine.
What is the SMILES notation for 1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine?
The canonical SMILES for 1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine is Fc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](CC(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine?
The InChIKey is PHBUZLWEUYQJDZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H15F9N2/c16-10-6-8(14(19,20)21)5-9(15(22,23)24)13(10)11(7-12(17)18)26-3-1-25-2-4-26/h5-6,11-12,25H,1-4,7H2/t11-/m0/s1.
What are the key properties of 1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine?
1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine has a molecular weight of 394.28 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine is sourced from PubChem (CID 171181492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).