7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene

C10H14ClF — CID 134525398

IUPAC7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene
SMILESCCCC1=CCCC(Cl)C(F)=C1
InChIInChI=1S/C10H14ClF/c1-2-4-8-5-3-6-9(11)10(12)7-8/h5,7,9H,2-4,6H2,1H3
InChIKeyJGCDTBRFDVTKIO-UHFFFAOYSA-N
MW188.67 g/mol
LogP3.97
Rot. Bonds2

About 7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene

7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene (PubChem CID 134525398) has the molecular formula C10H14ClF and a molecular weight of 188.67 g/mol. Its IUPAC name is 7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene.

Molecular Properties

Compound Name7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene
PubChem CID134525398
Molecular FormulaC10H14ClF
Molecular Weight188.67 g/mol
Exact Mass188.08
IUPAC Name7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene
SMILESCCCC1=CCCC(Cl)C(F)=C1
InChIInChI=1S/C10H14ClF/c1-2-4-8-5-3-6-9(11)10(12)7-8/h5,7,9H,2-4,6H2,1H3
InChIKeyJGCDTBRFDVTKIO-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.67
LogP ≤ 53.97
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-1-fluoro-3-propylcyclohepta-1,3-diene?
The IUPAC name of 7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene (CID 134525398) is 7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene.
What is the SMILES notation for 7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene?
The canonical SMILES for 7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene is CCCC1=CCCC(Cl)C(F)=C1.
What is the InChIKey of 7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene?
The InChIKey is JGCDTBRFDVTKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF/c1-2-4-8-5-3-6-9(11)10(12)7-8/h5,7,9H,2-4,6H2,1H3.
What are the key properties of 7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene?
7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene has a molecular weight of 188.67 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-fluoro-3-propylcyclohepta-1,3-diene is sourced from PubChem (CID 134525398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).