1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene

C9H7Cl2F3 — CID 123892654

IUPAC1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene
SMILESC=C(C1C=C(Cl)C=C(Cl)C1)C(F)(F)F
InChIInChI=1S/C9H7Cl2F3/c1-5(9(12,13)14)6-2-7(10)4-8(11)3-6/h2,4,6H,1,3H2
InChIKeyCJAYMRXBSLQABR-UHFFFAOYSA-N
MW243.06 g/mol
LogP4.37
Rot. Bonds1

About 1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene

1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene (PubChem CID 123892654) has the molecular formula C9H7Cl2F3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene
PubChem CID123892654
Molecular FormulaC9H7Cl2F3
Molecular Weight243.06 g/mol
Exact Mass241.99
IUPAC Name1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene
SMILESC=C(C1C=C(Cl)C=C(Cl)C1)C(F)(F)F
InChIInChI=1S/C9H7Cl2F3/c1-5(9(12,13)14)6-2-7(10)4-8(11)3-6/h2,4,6H,1,3H2
InChIKeyCJAYMRXBSLQABR-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)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

Related Compounds

2,4-Dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 137797114
1-Chloro-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 18695900
1,2-Dichloro-4,6-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 22498003
1-Chloro-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 23123762
5,5-Dichloro-6-(1,1,2-trifluoroethyl)cyclohexa-1,3-diene
CID 70400851
6-Chloro-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 70484837
1-Chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene
CID 70841603
5-(1,1-Dichloro-2,2,2-trifluoroethyl)-2,5,6-trifluorocyclohexa-1,3-diene
CID 88178187
3-(Chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 89127657
3-Chloro-1-propa-1,2-dienyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 90951388
1-Chloro-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 91343165
1-Chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 123659371

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene (CID 123892654) is 1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene is C=C(C1C=C(Cl)C=C(Cl)C1)C(F)(F)F.
What is the InChIKey of 1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene?
The InChIKey is CJAYMRXBSLQABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2F3/c1-5(9(12,13)14)6-2-7(10)4-8(11)3-6/h2,4,6H,1,3H2.
What are the key properties of 1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene?
1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene has a molecular weight of 243.06 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 123892654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).