ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene

C19H20F6N4O — CID 143095246

IUPACethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene
SMILESCC.Cc1nn[nH]n1.FC(F)(F)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H10F6O.C2H4N4.C2H6/c16-14(17,18)11-4-6-13(7-5-11)22-9-10-2-1-3-12(8-10)15(19,20)21;1-2-3-5-6-4-2;1-2/h1-8H,9H2;1H3,(H,3,4,5,6);1-2H3
InChIKeyXBWFRIBLSKADKB-UHFFFAOYSA-N
MW434.38 g/mol
LogP5.84
Rot. Bonds3

About ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene

ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene (PubChem CID 143095246) has the molecular formula C19H20F6N4O and a molecular weight of 434.38 g/mol. Its IUPAC name is ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene.

Molecular Properties

Compound Nameethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene
PubChem CID143095246
Molecular FormulaC19H20F6N4O
Molecular Weight434.38 g/mol
Exact Mass434.15
IUPAC Nameethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene
SMILESCC.Cc1nn[nH]n1.FC(F)(F)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H10F6O.C2H4N4.C2H6/c16-14(17,18)11-4-6-13(7-5-11)22-9-10-2-1-3-12(8-10)15(19,20)21;1-2-3-5-6-4-2;1-2/h1-8H,9H2;1H3,(H,3,4,5,6);1-2H3
InChIKeyXBWFRIBLSKADKB-UHFFFAOYSA-N
XLogP5.84
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.38
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627887
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]propan-1-amine;hydrochloride
CID 139814631
3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-ol
CID 15059584
N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methanamine
CID 79782023
1-fluoro-3-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 91656323
ethane;3-methoxy-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]pyridazin-4-amine
CID 177245369
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
2-methyl-2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethylamino]propanamide
CID 166625545
(2E)-2-methoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 59967532
3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide
CID 29016770
(1R)-1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethanamine
CID 29016755

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene?
The IUPAC name of ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene (CID 143095246) is ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene.
What is the SMILES notation for ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene?
The canonical SMILES for ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene is CC.Cc1nn[nH]n1.FC(F)(F)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene?
The InChIKey is XBWFRIBLSKADKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6O.C2H4N4.C2H6/c16-14(17,18)11-4-6-13(7-5-11)22-9-10-2-1-3-12(8-10)15(19,20)21;1-2-3-5-6-4-2;1-2/h1-8H,9H2;1H3,(H,3,4,5,6);1-2H3.
What are the key properties of ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene?
ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene has a molecular weight of 434.38 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene is sourced from PubChem (CID 143095246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).