5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene

C8H8ClF3 — CID 89326596

IUPAC5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CC(Cl)CC(C(F)(F)F)=C1
InChIInChI=1S/C8H8ClF3/c1-5-2-6(8(10,11)12)4-7(9)3-5/h2-3,7H,4H2,1H3
InChIKeyJYWZBWBIKQCLEJ-UHFFFAOYSA-N
MW196.60 g/mol
LogP3.43
Rot. Bonds

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

5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 89326596) has the molecular formula C8H8ClF3 and a molecular weight of 196.60 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID89326596
Molecular FormulaC8H8ClF3
Molecular Weight196.60 g/mol
Exact Mass196.03
IUPAC Name5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CC(Cl)CC(C(F)(F)F)=C1
InChIInChI=1S/C8H8ClF3/c1-5-2-6(8(10,11)12)4-7(9)3-5/h2-3,7H,4H2,1H3
InChIKeyJYWZBWBIKQCLEJ-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.60
LogP ≤ 53.43
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

Magnesium;(3-chloro-2,2,3-trifluoropropyl)benzene;bromide
CID 134892807
1-Chloro-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 18695900
1,5-Dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21290733
4-Chloro-5-fluoro-1-methylcyclohexa-1,3-diene
CID 66792374
5-Chloro-6-fluoro-1,4-dimethylcyclohexa-1,3-diene
CID 68010480
5-Chloro-3-fluoro-2-propan-2-ylcyclohexa-1,3-diene
CID 68102316
4-Chloro-5-fluoro-1,5-dimethylcyclohexa-1,3-diene
CID 68396100
6-Chloro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 69024764
6-Chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene
CID 70355974
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
5-Chloro-1-fluoro-4-methylcyclohexa-1,3-diene
CID 89003712

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 89326596) is 5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene is CC1=CC(Cl)CC(C(F)(F)F)=C1.
What is the InChIKey of 5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is JYWZBWBIKQCLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3/c1-5-2-6(8(10,11)12)4-7(9)3-5/h2-3,7H,4H2,1H3.
What are the key properties of 5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 196.60 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89326596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).