2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene

C10H8F6 — CID 129042526

IUPAC2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCC1=C(C(F)(F)F)CC=CC=C1C(F)(F)F
InChIInChI=1S/C10H8F6/c1-6-7(9(11,12)13)4-2-3-5-8(6)10(14,15)16/h2-4H,5H2,1H3
InChIKeyMTNJGWZNBUQXPU-UHFFFAOYSA-N
MW242.16 g/mol
LogP4.31
Rot. Bonds

About 2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene

2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene (PubChem CID 129042526) has the molecular formula C10H8F6 and a molecular weight of 242.16 g/mol. Its IUPAC name is 2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene
PubChem CID129042526
Molecular FormulaC10H8F6
Molecular Weight242.16 g/mol
Exact Mass242.05
IUPAC Name2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCC1=C(C(F)(F)F)CC=CC=C1C(F)(F)F
InChIInChI=1S/C10H8F6/c1-6-7(9(11,12)13)4-2-3-5-8(6)10(14,15)16/h2-4H,5H2,1H3
InChIKeyMTNJGWZNBUQXPU-UHFFFAOYSA-N
XLogP4.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene (CID 129042526) is 2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene is CC1=C(C(F)(F)F)CC=CC=C1C(F)(F)F.
What is the InChIKey of 2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene?
The InChIKey is MTNJGWZNBUQXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6/c1-6-7(9(11,12)13)4-2-3-5-8(6)10(14,15)16/h2-4H,5H2,1H3.
What are the key properties of 2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene?
2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene has a molecular weight of 242.16 g/mol, XLogP of 4.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 129042526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).