ethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine

C18H30F4N2 — CID 177032787

IUPACethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine
SMILESCC.CC.Cc1cc(N2CCN(CC(F)(F)F)CC2)cc(F)c1C
InChIInChI=1S/C14H18F4N2.2C2H6/c1-10-7-12(8-13(15)11(10)2)20-5-3-19(4-6-20)9-14(16,17)18;2*1-2/h7-8H,3-6,9H2,1-2H3;2*1-2H3
InChIKeyCCSBFTCZJHMNDU-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.18
Rot. Bonds2

About ethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine

ethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 177032787) has the molecular formula C18H30F4N2 and a molecular weight of 350.44 g/mol. Its IUPAC name is ethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Nameethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID177032787
Molecular FormulaC18H30F4N2
Molecular Weight350.44 g/mol
Exact Mass350.23
IUPAC Nameethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine
SMILESCC.CC.Cc1cc(N2CCN(CC(F)(F)F)CC2)cc(F)c1C
InChIInChI=1S/C14H18F4N2.2C2H6/c1-10-7-12(8-13(15)11(10)2)20-5-3-19(4-6-20)9-14(16,17)18;2*1-2/h7-8H,3-6,9H2,1-2H3;2*1-2H3
InChIKeyCCSBFTCZJHMNDU-UHFFFAOYSA-N
XLogP5.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 81269941
2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile
CID 81281681
1-(3,5-difluoro-4-methylphenyl)-4-methylpiperazine;ethane
CID 177032628
2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 115368294
3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 80734647
1-(4-bromophenyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 67513524
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 107082997
1-methyl-4-(2,2,2-trifluoroethyl)piperazine
CID 23236212
4-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridin-3-amine
CID 79176141
1-(5-bromo-3-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 112695175
1-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 62968990
[5-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]methanol
CID 80628715

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of ethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine (CID 177032787) is ethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for ethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for ethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine is CC.CC.Cc1cc(N2CCN(CC(F)(F)F)CC2)cc(F)c1C.
What is the InChIKey of ethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is CCSBFTCZJHMNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4N2.2C2H6/c1-10-7-12(8-13(15)11(10)2)20-5-3-19(4-6-20)9-14(16,17)18;2*1-2/h7-8H,3-6,9H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine?
ethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 350.44 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-fluoro-4,5-dimethylphenyl)-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 177032787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).