1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine

C15H17ClF6N2 — CID 171166366

IUPAC1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
SMILESFC(F)(F)CC[C@@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1
InChIInChI=1S/C15H17ClF6N2/c16-13-10(2-1-3-11(13)15(20,21)22)12(4-5-14(17,18)19)24-8-6-23-7-9-24/h1-3,12,23H,4-9H2/t12-/m0/s1
InChIKeyXLDIOAGVTXQZTA-LBPRGKRZSA-N
MW374.76 g/mol
LogP4.65
Rot. Bonds4

About 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine

1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine (PubChem CID 171166366) has the molecular formula C15H17ClF6N2 and a molecular weight of 374.76 g/mol. Its IUPAC name is 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
PubChem CID171166366
Molecular FormulaC15H17ClF6N2
Molecular Weight374.76 g/mol
Exact Mass374.10
IUPAC Name1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
SMILESFC(F)(F)CC[C@@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1
InChIInChI=1S/C15H17ClF6N2/c16-13-10(2-1-3-11(13)15(20,21)22)12(4-5-14(17,18)19)24-8-6-23-7-9-24/h1-3,12,23H,4-9H2/t12-/m0/s1
InChIKeyXLDIOAGVTXQZTA-LBPRGKRZSA-N
XLogP4.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.76
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302895
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166305
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292669
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171171554
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171292685
1-[(1R)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303637
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171550
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171171571
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171280041
2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168760
1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164319
1-[(1R)-3-fluoro-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171170871

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine (CID 171166366) is 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine is FC(F)(F)CC[C@@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine?
The InChIKey is XLDIOAGVTXQZTA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17ClF6N2/c16-13-10(2-1-3-11(13)15(20,21)22)12(4-5-14(17,18)19)24-8-6-23-7-9-24/h1-3,12,23H,4-9H2/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine?
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine has a molecular weight of 374.76 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171166366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).