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

C8H8ClF3 — CID 142966782

IUPAC4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=C(C(F)(F)F)C=C(Cl)CC1
InChIInChI=1S/C8H8ClF3/c1-5-2-3-6(9)4-7(5)8(10,11)12/h4H,2-3H2,1H3
InChIKeyQRIZERYUAMTREM-UHFFFAOYSA-N
MW196.60 g/mol
LogP3.78
Rot. Bonds

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

4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 142966782) has the molecular formula C8H8ClF3 and a molecular weight of 196.60 g/mol. Its IUPAC name is 4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID142966782
Molecular FormulaC8H8ClF3
Molecular Weight196.60 g/mol
Exact Mass196.03
IUPAC Name4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=C(C(F)(F)F)C=C(Cl)CC1
InChIInChI=1S/C8H8ClF3/c1-5-2-3-6(9)4-7(5)8(10,11)12/h4H,2-3H2,1H3
InChIKeyQRIZERYUAMTREM-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 142966782) is 4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene is CC1=C(C(F)(F)F)C=C(Cl)CC1.
What is the InChIKey of 4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is QRIZERYUAMTREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3/c1-5-2-3-6(9)4-7(5)8(10,11)12/h4H,2-3H2,1H3.
What are the key properties of 4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 196.60 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 142966782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).