1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene

C9H7ClF4O2 — CID 106706442

IUPAC1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene
SMILESFc1cc(OCOCC(F)(F)F)ccc1Cl
InChIInChI=1S/C9H7ClF4O2/c10-7-2-1-6(3-8(7)11)16-5-15-4-9(12,13)14/h1-3H,4-5H2
InChIKeyYQCQIPVKMIBHLG-UHFFFAOYSA-N
MW258.60 g/mol
LogP3.39
Rot. Bonds4

About 1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene

1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene (PubChem CID 106706442) has the molecular formula C9H7ClF4O2 and a molecular weight of 258.60 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene
PubChem CID106706442
Molecular FormulaC9H7ClF4O2
Molecular Weight258.60 g/mol
Exact Mass258.01
IUPAC Name1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene
SMILESFc1cc(OCOCC(F)(F)F)ccc1Cl
InChIInChI=1S/C9H7ClF4O2/c10-7-2-1-6(3-8(7)11)16-5-15-4-9(12,13)14/h1-3H,4-5H2
InChIKeyYQCQIPVKMIBHLG-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.60
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene?
The IUPAC name of 1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene (CID 106706442) is 1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene is Fc1cc(OCOCC(F)(F)F)ccc1Cl.
What is the InChIKey of 1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene?
The InChIKey is YQCQIPVKMIBHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF4O2/c10-7-2-1-6(3-8(7)11)16-5-15-4-9(12,13)14/h1-3H,4-5H2.
What are the key properties of 1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene?
1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene has a molecular weight of 258.60 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene is sourced from PubChem (CID 106706442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).