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

C7H6ClF3 — CID 18695908

IUPAC1-chloro-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CCCC(Cl)=C1
InChIInChI=1S/C7H6ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h2,4H,1,3H2
InChIKeyPJUCWQDVIWXYTA-UHFFFAOYSA-N
MW182.57 g/mol
LogP3.39
Rot. Bonds

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

1-chloro-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 18695908) has the molecular formula C7H6ClF3 and a molecular weight of 182.57 g/mol. Its IUPAC name is 1-chloro-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID18695908
Molecular FormulaC7H6ClF3
Molecular Weight182.57 g/mol
Exact Mass182.01
IUPAC Name1-chloro-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CCCC(Cl)=C1
InChIInChI=1S/C7H6ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h2,4H,1,3H2
InChIKeyPJUCWQDVIWXYTA-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.57
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Lithium 1-chloro-2-(trifluoromethyl)benzene-6-ide
CID 134969724
5-Chloro-5,6,6-trifluoro-cyclohexa-1,3-diene
CID 6422850
1-Chloro-5-fluoro-2-methylcyclohexa-1,3-diene
CID 17994374
6-Chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 18457038
1-Chloro-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 18695900
1-Chloro-3-fluoro-2-methylcyclohexa-1,3-diene
CID 19097573
5-Chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 19800492
1,5-Dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21290733
1,3-Dichloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 21612185
3,5-Dichloro-5,6-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 21612789
2-Chloro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 21837064
1-Chloro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 22041196

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-chloro-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 18695908) is 1-chloro-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-3-(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=CCCC(Cl)=C1.
What is the InChIKey of 1-chloro-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is PJUCWQDVIWXYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h2,4H,1,3H2.
What are the key properties of 1-chloro-3-(trifluoromethyl)cyclohexa-1,3-diene?
1-chloro-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 182.57 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 18695908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).