4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene

C11H14ClFO2 — CID 175768980

IUPAC4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene
SMILESCOC(C)(Cc1ccc(Cl)cc1F)OC
InChIInChI=1S/C11H14ClFO2/c1-11(14-2,15-3)7-8-4-5-9(12)6-10(8)13/h4-6H,7H2,1-3H3
InChIKeyFSXZBTUSWGZXTL-UHFFFAOYSA-N
MW232.68 g/mol
LogP3.03
Rot. Bonds4

About 4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene

4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene (PubChem CID 175768980) has the molecular formula C11H14ClFO2 and a molecular weight of 232.68 g/mol. Its IUPAC name is 4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene.

Molecular Properties

Compound Name4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene
PubChem CID175768980
Molecular FormulaC11H14ClFO2
Molecular Weight232.68 g/mol
Exact Mass232.07
IUPAC Name4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene
SMILESCOC(C)(Cc1ccc(Cl)cc1F)OC
InChIInChI=1S/C11H14ClFO2/c1-11(14-2,15-3)7-8-4-5-9(12)6-10(8)13/h4-6H,7H2,1-3H3
InChIKeyFSXZBTUSWGZXTL-UHFFFAOYSA-N
XLogP3.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.68
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene?
The IUPAC name of 4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene (CID 175768980) is 4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene.
What is the SMILES notation for 4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene?
The canonical SMILES for 4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene is COC(C)(Cc1ccc(Cl)cc1F)OC.
What is the InChIKey of 4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene?
The InChIKey is FSXZBTUSWGZXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFO2/c1-11(14-2,15-3)7-8-4-5-9(12)6-10(8)13/h4-6H,7H2,1-3H3.
What are the key properties of 4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene?
4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene has a molecular weight of 232.68 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene is sourced from PubChem (CID 175768980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).