1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride

C14H18ClF5N2 — CID 171165540

IUPAC1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H17F5N2.ClH/c15-5-4-12(21-8-6-20-7-9-21)13-10(14(17,18)19)2-1-3-11(13)16;/h1-3,12,20H,4-9H2;1H/t12-;/m0./s1
InChIKeyIWUXBWZHGNHQMV-YDALLXLXSA-N
MW344.76 g/mol
LogP3.57
Rot. Bonds4

About 1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride

1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride (PubChem CID 171165540) has the molecular formula C14H18ClF5N2 and a molecular weight of 344.76 g/mol. Its IUPAC name is 1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
PubChem CID171165540
Molecular FormulaC14H18ClF5N2
Molecular Weight344.76 g/mol
Exact Mass344.11
IUPAC Name1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H17F5N2.ClH/c15-5-4-12(21-8-6-20-7-9-21)13-10(14(17,18)19)2-1-3-11(13)16;/h1-3,12,20H,4-9H2;1H/t12-;/m0./s1
InChIKeyIWUXBWZHGNHQMV-YDALLXLXSA-N
XLogP3.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-2-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171181975
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309262
1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165457
(3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306157
1-[(1R)-3-fluoro-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171170871
1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171170090
1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine
CID 171164693
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171165534
1-[(1S)-1-(2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171181869
1-[(1R)-3-fluoro-1-(2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171168334
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171166860
1-[(1S)-3-fluoro-1-[5-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171166070

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride (CID 171165540) is 1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride is Cl.FCC[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride?
The InChIKey is IWUXBWZHGNHQMV-YDALLXLXSA-N. The full InChI is InChI=1S/C14H17F5N2.ClH/c15-5-4-12(21-8-6-20-7-9-21)13-10(14(17,18)19)2-1-3-11(13)16;/h1-3,12,20H,4-9H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride?
1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride has a molecular weight of 344.76 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride is sourced from PubChem (CID 171165540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).