2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene

C11H13ClF2O2 — CID 59339533

IUPAC2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene
SMILESCOCCCCOc1cc(F)cc(F)c1Cl
InChIInChI=1S/C11H13ClF2O2/c1-15-4-2-3-5-16-10-7-8(13)6-9(14)11(10)12/h6-7H,2-5H2,1H3
InChIKeyVTZLXZWBXXYDRG-UHFFFAOYSA-N
MW250.67 g/mol
LogP3.42
Rot. Bonds6

About 2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene

2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene (PubChem CID 59339533) has the molecular formula C11H13ClF2O2 and a molecular weight of 250.67 g/mol. Its IUPAC name is 2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene.

Molecular Properties

Compound Name2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene
PubChem CID59339533
Molecular FormulaC11H13ClF2O2
Molecular Weight250.67 g/mol
Exact Mass250.06
IUPAC Name2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene
SMILESCOCCCCOc1cc(F)cc(F)c1Cl
InChIInChI=1S/C11H13ClF2O2/c1-15-4-2-3-5-16-10-7-8(13)6-9(14)11(10)12/h6-7H,2-5H2,1H3
InChIKeyVTZLXZWBXXYDRG-UHFFFAOYSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.67
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene?
The IUPAC name of 2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene (CID 59339533) is 2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene.
What is the SMILES notation for 2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene?
The canonical SMILES for 2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene is COCCCCOc1cc(F)cc(F)c1Cl.
What is the InChIKey of 2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene?
The InChIKey is VTZLXZWBXXYDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2O2/c1-15-4-2-3-5-16-10-7-8(13)6-9(14)11(10)12/h6-7H,2-5H2,1H3.
What are the key properties of 2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene?
2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene has a molecular weight of 250.67 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,5-difluoro-3-(4-methoxybutoxy)benzene is sourced from PubChem (CID 59339533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).