1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene

C8H10ClF3 — CID 172777178

IUPAC1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene
SMILESCC(C)=CC=C(CF)C(F)(F)Cl
InChIInChI=1S/C8H10ClF3/c1-6(2)3-4-7(5-10)8(9,11)12/h3-4H,5H2,1-2H3
InChIKeyNTKDXHVDGCVDFJ-UHFFFAOYSA-N
MW198.62 g/mol
LogP3.68
Rot. Bonds3

About 1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene

1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene (PubChem CID 172777178) has the molecular formula C8H10ClF3 and a molecular weight of 198.62 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene
PubChem CID172777178
Molecular FormulaC8H10ClF3
Molecular Weight198.62 g/mol
Exact Mass198.04
IUPAC Name1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene
SMILESCC(C)=CC=C(CF)C(F)(F)Cl
InChIInChI=1S/C8H10ClF3/c1-6(2)3-4-7(5-10)8(9,11)12/h3-4H,5H2,1-2H3
InChIKeyNTKDXHVDGCVDFJ-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.62
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene?
The IUPAC name of 1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene (CID 172777178) is 1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene.
What is the SMILES notation for 1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene?
The canonical SMILES for 1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene is CC(C)=CC=C(CF)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene?
The InChIKey is NTKDXHVDGCVDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3/c1-6(2)3-4-7(5-10)8(9,11)12/h3-4H,5H2,1-2H3.
What are the key properties of 1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene?
1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene has a molecular weight of 198.62 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene is sourced from PubChem (CID 172777178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).