1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene

C10H8ClF4NO3 — CID 43169228

IUPAC1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene
SMILESO=[N+]([O-])c1ccc(Cl)c(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C10H8ClF4NO3/c11-8-2-1-7(16(17)18)3-6(8)4-19-5-10(14,15)9(12)13/h1-3,9H,4-5H2
InChIKeyQOUGRXVOURFPKU-UHFFFAOYSA-N
MW301.62 g/mol
LogP3.67
Rot. Bonds6

About 1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene

1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene (PubChem CID 43169228) has the molecular formula C10H8ClF4NO3 and a molecular weight of 301.62 g/mol. Its IUPAC name is 1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene
PubChem CID43169228
Molecular FormulaC10H8ClF4NO3
Molecular Weight301.62 g/mol
Exact Mass301.01
IUPAC Name1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene
SMILESO=[N+]([O-])c1ccc(Cl)c(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C10H8ClF4NO3/c11-8-2-1-7(16(17)18)3-6(8)4-19-5-10(14,15)9(12)13/h1-3,9H,4-5H2
InChIKeyQOUGRXVOURFPKU-UHFFFAOYSA-N
XLogP3.67
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.62
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene?
The IUPAC name of 1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene (CID 43169228) is 1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene.
What is the SMILES notation for 1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene?
The canonical SMILES for 1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene is O=[N+]([O-])c1ccc(Cl)c(COCC(F)(F)C(F)F)c1.
What is the InChIKey of 1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene?
The InChIKey is QOUGRXVOURFPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF4NO3/c11-8-2-1-7(16(17)18)3-6(8)4-19-5-10(14,15)9(12)13/h1-3,9H,4-5H2.
What are the key properties of 1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene?
1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene has a molecular weight of 301.62 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-nitro-2-(2,2,3,3-tetrafluoropropoxymethyl)benzene is sourced from PubChem (CID 43169228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).