2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene

C9H10ClF — CID 148965740

IUPAC2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene
SMILESCC1(F)C=CC=CC(CCl)=C1
InChIInChI=1S/C9H10ClF/c1-9(11)5-3-2-4-8(6-9)7-10/h2-6H,7H2,1H3
InChIKeyPSUIBTRMHHPKJY-UHFFFAOYSA-N
MW172.63 g/mol
LogP3.01
Rot. Bonds1

About 2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene

2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene (PubChem CID 148965740) has the molecular formula C9H10ClF and a molecular weight of 172.63 g/mol. Its IUPAC name is 2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene
PubChem CID148965740
Molecular FormulaC9H10ClF
Molecular Weight172.63 g/mol
Exact Mass172.05
IUPAC Name2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene
SMILESCC1(F)C=CC=CC(CCl)=C1
InChIInChI=1S/C9H10ClF/c1-9(11)5-3-2-4-8(6-9)7-10/h2-6H,7H2,1H3
InChIKeyPSUIBTRMHHPKJY-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.63
LogP ≤ 53.01
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 2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene?
The IUPAC name of 2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene (CID 148965740) is 2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene is CC1(F)C=CC=CC(CCl)=C1.
What is the InChIKey of 2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene?
The InChIKey is PSUIBTRMHHPKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF/c1-9(11)5-3-2-4-8(6-9)7-10/h2-6H,7H2,1H3.
What are the key properties of 2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene?
2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene has a molecular weight of 172.63 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7-fluoro-7-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 148965740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).