1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

C16H21ClF4N2 — CID 171165457

IUPAC1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESCl.Fc1cccc(C(F)(F)F)c1[C@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C16H20F4N2.ClH/c17-13-3-1-2-12(16(18,19)20)15(13)14(10-11-4-5-11)22-8-6-21-7-9-22;/h1-3,11,14,21H,4-10H2;1H/t14-;/m0./s1
InChIKeyMAFHSUGQQPXDOW-UQKRIMTDSA-N
MW352.80 g/mol
LogP4.01
Rot. Bonds4

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

1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (PubChem CID 171165457) has the molecular formula C16H21ClF4N2 and a molecular weight of 352.80 g/mol. Its IUPAC name is 1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
PubChem CID171165457
Molecular FormulaC16H21ClF4N2
Molecular Weight352.80 g/mol
Exact Mass352.13
IUPAC Name1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESCl.Fc1cccc(C(F)(F)F)c1[C@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C16H20F4N2.ClH/c17-13-3-1-2-12(16(18,19)20)15(13)14(10-11-4-5-11)22-8-6-21-7-9-22;/h1-3,11,14,21H,4-10H2;1H/t14-;/m0./s1
InChIKeyMAFHSUGQQPXDOW-UQKRIMTDSA-N
XLogP4.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 54.01
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)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165540
1-[(1S)-1-(2-chloro-6-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171274071
1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171167831
1-[(1S)-2-cyclopropyl-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171165589
1-[(1S)-2-cyclopropyl-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165085
(3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306157
1-[(1R)-2-cyclopropyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171172358
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309262
1-[(1R)-2-cyclopropyl-1-(2,4,6-trifluorophenyl)ethyl]piperazine;hydrochloride
CID 171169982
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171165437
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171165534

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (CID 171165457) is 1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is Cl.Fc1cccc(C(F)(F)F)c1[C@H](CC1CC1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The InChIKey is MAFHSUGQQPXDOW-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H20F4N2.ClH/c17-13-3-1-2-12(16(18,19)20)15(13)14(10-11-4-5-11)22-8-6-21-7-9-22;/h1-3,11,14,21H,4-10H2;1H/t14-;/m0./s1.
What are the key properties of 1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride has a molecular weight of 352.80 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171165457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).