1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene

C8H8F4 — CID 90756983

IUPAC1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CC=C(F)CC1C(F)(F)F
InChIInChI=1S/C8H8F4/c1-5-2-3-6(9)4-7(5)8(10,11)12/h2-3,7H,4H2,1H3
InChIKeyMRLLFWRRIQNQMT-UHFFFAOYSA-N
MW180.14 g/mol
LogP3.37
Rot. Bonds

About 1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene

1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 90756983) has the molecular formula C8H8F4 and a molecular weight of 180.14 g/mol. Its IUPAC name is 1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID90756983
Molecular FormulaC8H8F4
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CC=C(F)CC1C(F)(F)F
InChIInChI=1S/C8H8F4/c1-5-2-3-6(9)4-7(5)8(10,11)12/h2-3,7H,4H2,1H3
InChIKeyMRLLFWRRIQNQMT-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5,6,6,7,7,8,8,8-Octafluoro-2-methylocta-2,4-diene
CID 71429349
1-Methyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 14641388
2-Methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 14641387
6-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 17900785
6-Ethenyl-3-fluoro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 17946125
1,5-Bis(trifluoromethyl)cyclohexa-1,3-diene
CID 18446165
3-Methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 18760372
1,3,4,6-Tetramethyl-3,6-bis(1,1,2,2,2-pentafluoroethyl)cyclohexa-1,4-diene
CID 18795057
2-Methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 18940346
1-(1,1,1-Trifluoropropan-2-yl)cyclohexa-1,3-diene
CID 19020210
2,5-Bis(trifluoromethyl)-1,3,4-trimethylcyclopenta-1,3-diene
CID 19796812
1,2,5-Trimethyl-3,4-bis(trifluoromethyl)cyclopenta-1,3-diene
CID 19796816

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 90756983) is 1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene is CC1=CC=C(F)CC1C(F)(F)F.
What is the InChIKey of 1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is MRLLFWRRIQNQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4/c1-5-2-3-6(9)4-7(5)8(10,11)12/h2-3,7H,4H2,1H3.
What are the key properties of 1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 180.14 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 90756983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).