1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene

C9H8F6 — CID 19892255

IUPAC1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=C(C(F)(F)F)C=C(C(F)(F)F)CC1
InChIInChI=1S/C9H8F6/c1-5-2-3-6(8(10,11)12)4-7(5)9(13,14)15/h4H,2-3H2,1H3
InChIKeyKKDZBBLPBGVHHZ-UHFFFAOYSA-N
MW230.15 g/mol
LogP4.15
Rot. Bonds

About 1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene

1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 19892255) has the molecular formula C9H8F6 and a molecular weight of 230.15 g/mol. Its IUPAC name is 1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID19892255
Molecular FormulaC9H8F6
Molecular Weight230.15 g/mol
Exact Mass230.05
IUPAC Name1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=C(C(F)(F)F)C=C(C(F)(F)F)CC1
InChIInChI=1S/C9H8F6/c1-5-2-3-6(8(10,11)12)4-7(5)9(13,14)15/h4H,2-3H2,1H3
InChIKeyKKDZBBLPBGVHHZ-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 19892255) is 1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene is CC1=C(C(F)(F)F)C=C(C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is KKDZBBLPBGVHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6/c1-5-2-3-6(8(10,11)12)4-7(5)9(13,14)15/h4H,2-3H2,1H3.
What are the key properties of 1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene?
1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 230.15 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 19892255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).