5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene

C17H20F4O — CID 123900538

IUPAC5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC(C)C(OC2=CC=CC(C(F)(F)F)C2F)C=C1
InChIInChI=1S/C17H20F4O/c1-10(2)12-7-8-14(11(3)9-12)22-15-6-4-5-13(16(15)18)17(19,20)21/h4-11,13-14,16H,1-3H3
InChIKeyYDSJQKWNYOZVOC-UHFFFAOYSA-N
MW316.34 g/mol
LogP5.13
Rot. Bonds3

About 5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene

5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene (PubChem CID 123900538) has the molecular formula C17H20F4O and a molecular weight of 316.34 g/mol. Its IUPAC name is 5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene
PubChem CID123900538
Molecular FormulaC17H20F4O
Molecular Weight316.34 g/mol
Exact Mass316.15
IUPAC Name5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC(C)C(OC2=CC=CC(C(F)(F)F)C2F)C=C1
InChIInChI=1S/C17H20F4O/c1-10(2)12-7-8-14(11(3)9-12)22-15-6-4-5-13(16(15)18)17(19,20)21/h4-11,13-14,16H,1-3H3
InChIKeyYDSJQKWNYOZVOC-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.34
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(1,1,2,2,3,3,4-Heptafluorobutoxy)-2-(4-propylcyclohexen-1-yl)cyclohexa-1,3-diene
CID 56624214
5-(1,1,2,2,3,3,4-Heptafluorobutoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene
CID 56627804
2-(4-Butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene
CID 56629279
2-(4-Ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene
CID 56632368
5-(1,1,2,2,3,3,4-Heptafluorobutoxy)-2-(4-heptylcyclohexen-1-yl)cyclohexa-1,3-diene
CID 56632929
5-(1,1,2,2,3,3,4-Heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene
CID 56636745
5-[5,6-Difluoro-6-(methoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-1,6-difluoro-6-(methoxymethyl)cyclohexa-1,3-diene
CID 67705353
5-Methyl-2-(2,2,2-trifluoro-1-methoxyethyl)cyclohexa-1,3-diene
CID 68215925
5-Methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70661534
2-Propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70831056
2-(3-Methylcyclohexa-1,3-dien-1-yl)oxy-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 71233033
1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 89145197

Frequently Asked Questions

What is the IUPAC name of 5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene (CID 123900538) is 5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene is CC(C)C1=CC(C)C(OC2=CC=CC(C(F)(F)F)C2F)C=C1.
What is the InChIKey of 5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is YDSJQKWNYOZVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4O/c1-10(2)12-7-8-14(11(3)9-12)22-15-6-4-5-13(16(15)18)17(19,20)21/h4-11,13-14,16H,1-3H3.
What are the key properties of 5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene?
5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 316.34 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxy-6-methyl-2-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 123900538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).