1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine

C14H17F5N2 — CID 171164426

IUPAC1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
SMILESFc1cc(F)cc([C@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H17F5N2/c15-11-7-10(8-12(16)9-11)13(1-2-14(17,18)19)21-5-3-20-4-6-21/h7-9,13,20H,1-6H2/t13-/m0/s1
InChIKeyBWNLXGGYNHQAEI-ZDUSSCGKSA-N
MW308.29 g/mol
LogP3.25
Rot. Bonds4

About 1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine

1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171164426) has the molecular formula C14H17F5N2 and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171164426
Molecular FormulaC14H17F5N2
Molecular Weight308.29 g/mol
Exact Mass308.13
IUPAC Name1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
SMILESFc1cc(F)cc([C@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H17F5N2/c15-11-7-10(8-12(16)9-11)13(1-2-14(17,18)19)21-5-3-20-4-6-21/h7-9,13,20H,1-6H2/t13-/m0/s1
InChIKeyBWNLXGGYNHQAEI-ZDUSSCGKSA-N
XLogP3.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302675
1-[(1S)-1-(3,5-difluorophenyl)-3-fluoropropyl]piperazine
CID 171164456
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
1-[(1S)-1-(3,5-difluorophenyl)butyl]piperazine
CID 171164364
1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169052
1-[(1R)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172593
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167331
1-[(1S)-1-(3,5-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181888
1-[(1R)-1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171168494
2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171167835
1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride
CID 171164403
(2S)-2-(3,5-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173593

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine (CID 171164426) is 1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine is Fc1cc(F)cc([C@H](CCC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is BWNLXGGYNHQAEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17F5N2/c15-11-7-10(8-12(16)9-11)13(1-2-14(17,18)19)21-5-3-20-4-6-21/h7-9,13,20H,1-6H2/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 308.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171164426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).