7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene

C8H10ClF — CID 123958901

IUPAC7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene
SMILESCC1=CC(Cl)C(F)CC=C1
InChIInChI=1S/C8H10ClF/c1-6-3-2-4-8(10)7(9)5-6/h2-3,5,7-8H,4H2,1H3
InChIKeyUNACYIBCXHRITA-UHFFFAOYSA-N
MW160.62 g/mol
LogP2.84
Rot. Bonds

About 7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene

7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene (PubChem CID 123958901) has the molecular formula C8H10ClF and a molecular weight of 160.62 g/mol. Its IUPAC name is 7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene.

Molecular Properties

Compound Name7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene
PubChem CID123958901
Molecular FormulaC8H10ClF
Molecular Weight160.62 g/mol
Exact Mass160.05
IUPAC Name7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene
SMILESCC1=CC(Cl)C(F)CC=C1
InChIInChI=1S/C8H10ClF/c1-6-3-2-4-8(10)7(9)5-6/h2-3,5,7-8H,4H2,1H3
InChIKeyUNACYIBCXHRITA-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.62
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene?
The IUPAC name of 7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene (CID 123958901) is 7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene.
What is the SMILES notation for 7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene?
The canonical SMILES for 7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene is CC1=CC(Cl)C(F)CC=C1.
What is the InChIKey of 7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene?
The InChIKey is UNACYIBCXHRITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF/c1-6-3-2-4-8(10)7(9)5-6/h2-3,5,7-8H,4H2,1H3.
What are the key properties of 7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene?
7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene has a molecular weight of 160.62 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-2-methylcyclohepta-1,3-diene is sourced from PubChem (CID 123958901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).