(1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene

C6H8ClF — CID 87088644

IUPAC(1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene
SMILESCC(C)=C/C=C(\F)Cl
InChIInChI=1S/C6H8ClF/c1-5(2)3-4-6(7)8/h3-4H,1-2H3/b6-4-
InChIKeyNBXGDNGCRHWZSY-XQRVVYSFSA-N
MW134.58 g/mol
LogP3.00
Rot. Bonds1

About (1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene

(1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene (PubChem CID 87088644) has the molecular formula C6H8ClF and a molecular weight of 134.58 g/mol. Its IUPAC name is (1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene
PubChem CID87088644
Molecular FormulaC6H8ClF
Molecular Weight134.58 g/mol
Exact Mass134.03
IUPAC Name(1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene
SMILESCC(C)=C/C=C(\F)Cl
InChIInChI=1S/C6H8ClF/c1-5(2)3-4-6(7)8/h3-4H,1-2H3/b6-4-
InChIKeyNBXGDNGCRHWZSY-XQRVVYSFSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.58
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene?
The IUPAC name of (1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene (CID 87088644) is (1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene.
What is the SMILES notation for (1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene?
The canonical SMILES for (1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene is CC(C)=C/C=C(\F)Cl.
What is the InChIKey of (1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene?
The InChIKey is NBXGDNGCRHWZSY-XQRVVYSFSA-N. The full InChI is InChI=1S/C6H8ClF/c1-5(2)3-4-6(7)8/h3-4H,1-2H3/b6-4-.
What are the key properties of (1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene?
(1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene has a molecular weight of 134.58 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene is sourced from PubChem (CID 87088644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).