1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene

C9H10F3I — CID 102413221

IUPAC1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene
SMILESCC1=C(C)CC(C(F)(F)F)=C(I)C1
InChIInChI=1S/C9H10F3I/c1-5-3-7(9(10,11)12)8(13)4-6(5)2/h3-4H2,1-2H3
InChIKeyKZMQACQBQRKFFM-UHFFFAOYSA-N
MW302.08 g/mol
LogP4.37
Rot. Bonds

About 1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene

1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene (PubChem CID 102413221) has the molecular formula C9H10F3I and a molecular weight of 302.08 g/mol. Its IUPAC name is 1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene
PubChem CID102413221
Molecular FormulaC9H10F3I
Molecular Weight302.08 g/mol
Exact Mass301.98
IUPAC Name1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene
SMILESCC1=C(C)CC(C(F)(F)F)=C(I)C1
InChIInChI=1S/C9H10F3I/c1-5-3-7(9(10,11)12)8(13)4-6(5)2/h3-4H2,1-2H3
InChIKeyKZMQACQBQRKFFM-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6,6,6-Trifluoro-2,3-dimethylhex-2-ene
CID 88721812
5,5-Difluoro-3-(fluoromethyl)-2-methylhex-2-ene
CID 123843824
5-Propyl-2-(trifluoromethyl)-1lambda3-iodacyclohexa-2,4,6-triene
CID 143375475
(6R)-2-ethyl-4-fluoro-3,6-dimethyl-1lambda3-iodacyclohexa-1,3-diene
CID 143551142
[Difluoro-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)methyl]-methylidene-lambda3-iodane
CID 149501365
4,4-Difluoro-2,3-dimethylhex-2-ene
CID 165403600
3,3-Difluoro-2-iodo-1-methylcyclohexene
CID 174179725
3-Ethyl-2,2,4-trifluorohept-3-ene
CID 174850777
(E)-6,6,7,7,8,8,9,9,9-nonafluoro-4-iodo-5-methylnon-4-ene
CID 10646165
CID 88736223
CID 88736223
2-Methyl-3-(trifluoromethyl)hex-2-ene
CID 143721843
(1Z,5Z)-5-(difluoromethyl)-1-fluoro-2-iodohepta-1,5-diene
CID 162607400

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene?
The IUPAC name of 1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene (CID 102413221) is 1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene?
The canonical SMILES for 1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene is CC1=C(C)CC(C(F)(F)F)=C(I)C1.
What is the InChIKey of 1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene?
The InChIKey is KZMQACQBQRKFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3I/c1-5-3-7(9(10,11)12)8(13)4-6(5)2/h3-4H2,1-2H3.
What are the key properties of 1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene?
1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene has a molecular weight of 302.08 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 102413221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).