2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene

C9H8ClF3 — CID 155351035

IUPAC2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=C1C=C(CCl)C=CC1C(F)(F)F
InChIInChI=1S/C9H8ClF3/c1-6-4-7(5-10)2-3-8(6)9(11,12)13/h2-4,8H,1,5H2
InChIKeyCTKOSKXBKCZGLT-UHFFFAOYSA-N
MW208.61 g/mol
LogP3.46
Rot. Bonds1

About 2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene

2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 155351035) has the molecular formula C9H8ClF3 and a molecular weight of 208.61 g/mol. Its IUPAC name is 2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID155351035
Molecular FormulaC9H8ClF3
Molecular Weight208.61 g/mol
Exact Mass208.03
IUPAC Name2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=C1C=C(CCl)C=CC1C(F)(F)F
InChIInChI=1S/C9H8ClF3/c1-6-4-7(5-10)2-3-8(6)9(11,12)13/h2-4,8H,1,5H2
InChIKeyCTKOSKXBKCZGLT-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.61
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 18457038
5,6-Dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 20570461
6-[(E)-3-chloroprop-2-enyl]-1,6-difluorocyclohexa-1,3-diene
CID 21113197
5-[(E)-3-chloroprop-2-enyl]-1,5-difluorocyclohexa-1,3-diene
CID 21113198
5-Chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 22498002
1-Chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 23123762
2-Chloro-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 67518524
5,6-Dichloro-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 67727418
5-Chloro-3-fluoro-2-propan-2-ylcyclohexa-1,3-diene
CID 68102316
6-Chloro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 69024764
6-Chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 70484837
1,5,6-Trichloro-2,3,6-tris(fluoromethyl)cyclohexa-1,3-diene
CID 88693682

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 155351035) is 2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene is C=C1C=C(CCl)C=CC1C(F)(F)F.
What is the InChIKey of 2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is CTKOSKXBKCZGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3/c1-6-4-7(5-10)2-3-8(6)9(11,12)13/h2-4,8H,1,5H2.
What are the key properties of 2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene?
2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 208.61 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-methylidene-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 155351035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).