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

C12H16ClF3 — CID 126661648

IUPAC1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)C(C)C1=C(Cl)CCC(C(F)(F)F)=C1
InChIInChI=1S/C12H16ClF3/c1-7(2)8(3)10-6-9(12(14,15)16)4-5-11(10)13/h6-8H,4-5H2,1-3H3
InChIKeyFBHYOVPNHBLKHZ-UHFFFAOYSA-N
MW252.71 g/mol
LogP5.05
Rot. Bonds2

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

1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 126661648) has the molecular formula C12H16ClF3 and a molecular weight of 252.71 g/mol. Its IUPAC name is 1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID126661648
Molecular FormulaC12H16ClF3
Molecular Weight252.71 g/mol
Exact Mass252.09
IUPAC Name1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)C(C)C1=C(Cl)CCC(C(F)(F)F)=C1
InChIInChI=1S/C12H16ClF3/c1-7(2)8(3)10-6-9(12(14,15)16)4-5-11(10)13/h6-8H,4-5H2,1-3H3
InChIKeyFBHYOVPNHBLKHZ-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.71
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene (CID 126661648) is 1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene is CC(C)C(C)C1=C(Cl)CCC(C(F)(F)F)=C1.
What is the InChIKey of 1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is FBHYOVPNHBLKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3/c1-7(2)8(3)10-6-9(12(14,15)16)4-5-11(10)13/h6-8H,4-5H2,1-3H3.
What are the key properties of 1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene?
1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 252.71 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-methylbutan-2-yl)-4-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 126661648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).