1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene

C12H20ClF — CID 91503438

IUPAC1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene
SMILESCC(CCl)=C(C=C(F)C(C)C)C(C)C
InChIInChI=1S/C12H20ClF/c1-8(2)11(10(5)7-13)6-12(14)9(3)4/h6,8-9H,7H2,1-5H3
InChIKeyPEVWLHBHJIDNKO-UHFFFAOYSA-N
MW218.74 g/mol
LogP4.71
Rot. Bonds4

About 1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene

1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene (PubChem CID 91503438) has the molecular formula C12H20ClF and a molecular weight of 218.74 g/mol. Its IUPAC name is 1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene.

Molecular Properties

Compound Name1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene
PubChem CID91503438
Molecular FormulaC12H20ClF
Molecular Weight218.74 g/mol
Exact Mass218.12
IUPAC Name1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene
SMILESCC(CCl)=C(C=C(F)C(C)C)C(C)C
InChIInChI=1S/C12H20ClF/c1-8(2)11(10(5)7-13)6-12(14)9(3)4/h6,8-9H,7H2,1-5H3
InChIKeyPEVWLHBHJIDNKO-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.74
LogP ≤ 54.71
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-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene?
The IUPAC name of 1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene (CID 91503438) is 1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene.
What is the SMILES notation for 1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene?
The canonical SMILES for 1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene is CC(CCl)=C(C=C(F)C(C)C)C(C)C.
What is the InChIKey of 1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene?
The InChIKey is PEVWLHBHJIDNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClF/c1-8(2)11(10(5)7-13)6-12(14)9(3)4/h6,8-9H,7H2,1-5H3.
What are the key properties of 1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene?
1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene has a molecular weight of 218.74 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoro-2,6-dimethyl-3-propan-2-ylhepta-2,4-diene is sourced from PubChem (CID 91503438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).