2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane

C16H18F6O — CID 153380775

IUPAC2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane
SMILESCC.CC1=C(F)C(F)=C(C2=CC(F)=C(OC(F)(F)F)CC2)CC1
InChIInChI=1S/C14H12F6O.C2H6/c1-7-2-4-9(13(17)12(7)16)8-3-5-11(10(15)6-8)21-14(18,19)20;1-2/h6H,2-5H2,1H3;1-2H3
InChIKeyRRXICBPFFASSDO-UHFFFAOYSA-N
MW340.31 g/mol
LogP6.71
Rot. Bonds2

About 2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane

2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane (PubChem CID 153380775) has the molecular formula C16H18F6O and a molecular weight of 340.31 g/mol. Its IUPAC name is 2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane.

Molecular Properties

Compound Name2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane
PubChem CID153380775
Molecular FormulaC16H18F6O
Molecular Weight340.31 g/mol
Exact Mass340.13
IUPAC Name2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane
SMILESCC.CC1=C(F)C(F)=C(C2=CC(F)=C(OC(F)(F)F)CC2)CC1
InChIInChI=1S/C14H12F6O.C2H6/c1-7-2-4-9(13(17)12(7)16)8-3-5-11(10(15)6-8)21-14(18,19)20;1-2/h6H,2-5H2,1H3;1-2H3
InChIKeyRRXICBPFFASSDO-UHFFFAOYSA-N
XLogP6.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.31
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane?
The IUPAC name of 2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane (CID 153380775) is 2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane.
What is the SMILES notation for 2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane?
The canonical SMILES for 2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane is CC.CC1=C(F)C(F)=C(C2=CC(F)=C(OC(F)(F)F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane?
The InChIKey is RRXICBPFFASSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6O.C2H6/c1-7-2-4-9(13(17)12(7)16)8-3-5-11(10(15)6-8)21-14(18,19)20;1-2/h6H,2-5H2,1H3;1-2H3.
What are the key properties of 2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane?
2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane has a molecular weight of 340.31 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-4-methylcyclohexa-1,3-diene;ethane is sourced from PubChem (CID 153380775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).