5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene

C17H26ClF — CID 65427553

IUPAC5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene
SMILESCCCCCCCCC(Cl)c1cc(C)c(F)c(C)c1
InChIInChI=1S/C17H26ClF/c1-4-5-6-7-8-9-10-16(18)15-11-13(2)17(19)14(3)12-15/h11-12,16H,4-10H2,1-3H3
InChIKeyQVSHOLVHNDQSAN-UHFFFAOYSA-N
MW284.85 g/mol
LogP6.47
Rot. Bonds8

About 5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene

5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene (PubChem CID 65427553) has the molecular formula C17H26ClF and a molecular weight of 284.85 g/mol. Its IUPAC name is 5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene
PubChem CID65427553
Molecular FormulaC17H26ClF
Molecular Weight284.85 g/mol
Exact Mass284.17
IUPAC Name5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene
SMILESCCCCCCCCC(Cl)c1cc(C)c(F)c(C)c1
InChIInChI=1S/C17H26ClF/c1-4-5-6-7-8-9-10-16(18)15-11-13(2)17(19)14(3)12-15/h11-12,16H,4-10H2,1-3H3
InChIKeyQVSHOLVHNDQSAN-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.85
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene?
The IUPAC name of 5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene (CID 65427553) is 5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene is CCCCCCCCC(Cl)c1cc(C)c(F)c(C)c1.
What is the InChIKey of 5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene?
The InChIKey is QVSHOLVHNDQSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClF/c1-4-5-6-7-8-9-10-16(18)15-11-13(2)17(19)14(3)12-15/h11-12,16H,4-10H2,1-3H3.
What are the key properties of 5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene?
5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene has a molecular weight of 284.85 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 65427553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).