1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene

C13H13ClF2 — CID 142370460

IUPAC1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene
SMILESCC1=CC=C(C2=C(F)C(F)=C(Cl)CC2)CC1
InChIInChI=1S/C13H13ClF2/c1-8-2-4-9(5-3-8)10-6-7-11(14)13(16)12(10)15/h2,4H,3,5-7H2,1H3
InChIKeyUBUQISRGMRLTBU-UHFFFAOYSA-N
MW242.70 g/mol
LogP5.09
Rot. Bonds1

About 1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene

1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene (PubChem CID 142370460) has the molecular formula C13H13ClF2 and a molecular weight of 242.70 g/mol. Its IUPAC name is 1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene
PubChem CID142370460
Molecular FormulaC13H13ClF2
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene
SMILESCC1=CC=C(C2=C(F)C(F)=C(Cl)CC2)CC1
InChIInChI=1S/C13H13ClF2/c1-8-2-4-9(5-3-8)10-6-7-11(14)13(16)12(10)15/h2,4H,3,5-7H2,1H3
InChIKeyUBUQISRGMRLTBU-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.70
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(3E)-2-chloro-1-ethenyl-3-ethylidenecyclohexene
CID 18737557
5-Chloro-1-methyl-4,4,5-trifluorocyclohexene
CID 10867025
4-Chloro-1-methyl-4,5,5-trifluorocyclohexene
CID 10932120
5-Chloro-6-fluoro-1,4-dimethylcyclohexa-1,3-diene
CID 68010480
1-Methyl-4-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene
CID 87921363
6-Chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 89053817
4-Chloro-1-ethyl-5-fluorocyclohexa-1,3-diene
CID 91603435
4-Chloro-1-ethyl-2-fluorocyclohexa-1,3-diene
CID 123572246
1-Chloro-6-fluoro-2,4-dimethylcyclohexa-1,3-diene
CID 123638268
1-Chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene
CID 134441868
6-Chloro-2-fluoro-1,4-dimethylcyclohexa-1,3-diene
CID 138511413
3-Chloro-1-(1,1-difluoroethyl)cyclohexa-1,3-diene
CID 139480284

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene?
The IUPAC name of 1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene (CID 142370460) is 1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene is CC1=CC=C(C2=C(F)C(F)=C(Cl)CC2)CC1.
What is the InChIKey of 1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene?
The InChIKey is UBUQISRGMRLTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2/c1-8-2-4-9(5-3-8)10-6-7-11(14)13(16)12(10)15/h2,4H,3,5-7H2,1H3.
What are the key properties of 1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene?
1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene has a molecular weight of 242.70 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-difluoro-4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 142370460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).