1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene

C10H12ClF3 — CID 138699239

IUPAC1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene
SMILESCCC1=C(F)C(F)=C(Cl)CC(F)C1C
InChIInChI=1S/C10H12ClF3/c1-3-6-5(2)8(12)4-7(11)10(14)9(6)13/h5,8H,3-4H2,1-2H3
InChIKeySQQQRIFOFTYFRY-UHFFFAOYSA-N
MW224.65 g/mol
LogP4.42
Rot. Bonds1

About 1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene

1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene (PubChem CID 138699239) has the molecular formula C10H12ClF3 and a molecular weight of 224.65 g/mol. Its IUPAC name is 1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene.

Molecular Properties

Compound Name1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene
PubChem CID138699239
Molecular FormulaC10H12ClF3
Molecular Weight224.65 g/mol
Exact Mass224.06
IUPAC Name1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene
SMILESCCC1=C(F)C(F)=C(Cl)CC(F)C1C
InChIInChI=1S/C10H12ClF3/c1-3-6-5(2)8(12)4-7(11)10(14)9(6)13/h5,8H,3-4H2,1-2H3
InChIKeySQQQRIFOFTYFRY-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene?
The IUPAC name of 1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene (CID 138699239) is 1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene.
What is the SMILES notation for 1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene?
The canonical SMILES for 1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene is CCC1=C(F)C(F)=C(Cl)CC(F)C1C.
What is the InChIKey of 1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene?
The InChIKey is SQQQRIFOFTYFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3/c1-3-6-5(2)8(12)4-7(11)10(14)9(6)13/h5,8H,3-4H2,1-2H3.
What are the key properties of 1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene?
1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene has a molecular weight of 224.65 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethyl-2,3,6-trifluoro-5-methylcyclohepta-1,3-diene is sourced from PubChem (CID 138699239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).