1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine

C14H16F4N2 — CID 171165437

IUPAC1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
SMILESC=C[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H16F4N2/c1-2-12(20-8-6-19-7-9-20)13-10(14(16,17)18)4-3-5-11(13)15/h2-5,12,19H,1,6-9H2/t12-/m0/s1
InChIKeySXXYROPQDYTZKF-LBPRGKRZSA-N
MW288.29 g/mol
LogP2.98
Rot. Bonds3

About 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine

1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine (PubChem CID 171165437) has the molecular formula C14H16F4N2 and a molecular weight of 288.29 g/mol. Its IUPAC name is 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
PubChem CID171165437
Molecular FormulaC14H16F4N2
Molecular Weight288.29 g/mol
Exact Mass288.12
IUPAC Name1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
SMILESC=C[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H16F4N2/c1-2-12(20-8-6-19-7-9-20)13-10(14(16,17)18)4-3-5-11(13)15/h2-5,12,19H,1,6-9H2/t12-/m0/s1
InChIKeySXXYROPQDYTZKF-LBPRGKRZSA-N
XLogP2.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-2-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171181975
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)prop-2-enyl]piperazine
CID 171172236
1-[(1S)-1-(2-fluoro-6-methoxyphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166798
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171165534
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171169179
1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169964
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine
CID 171171552
1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165457
1-[(1R)-1-(2-fluorophenyl)prop-2-enyl]piperazine
CID 102231371
1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165540
1-[(R)-[2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171279231
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166634

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine (CID 171165437) is 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine is C=C[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
The InChIKey is SXXYROPQDYTZKF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16F4N2/c1-2-12(20-8-6-19-7-9-20)13-10(14(16,17)18)4-3-5-11(13)15/h2-5,12,19H,1,6-9H2/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine?
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine has a molecular weight of 288.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine is sourced from PubChem (CID 171165437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).