2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene

C10H9F4NO3 — CID 19576664

IUPAC2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene
SMILESCc1cc(OCC(F)(F)C(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9F4NO3/c1-6-4-7(2-3-8(6)15(16)17)18-5-10(13,14)9(11)12/h2-4,9H,5H2,1H3
InChIKeyGTKUDFVFYVPIGG-UHFFFAOYSA-N
MW267.18 g/mol
LogP3.18
Rot. Bonds5

About 2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene

2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene (PubChem CID 19576664) has the molecular formula C10H9F4NO3 and a molecular weight of 267.18 g/mol. Its IUPAC name is 2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene.

Molecular Properties

Compound Name2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene
PubChem CID19576664
Molecular FormulaC10H9F4NO3
Molecular Weight267.18 g/mol
Exact Mass267.05
IUPAC Name2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene
SMILESCc1cc(OCC(F)(F)C(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9F4NO3/c1-6-4-7(2-3-8(6)15(16)17)18-5-10(13,14)9(11)12/h2-4,9H,5H2,1H3
InChIKeyGTKUDFVFYVPIGG-UHFFFAOYSA-N
XLogP3.18
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 53.18
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 2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene?
The IUPAC name of 2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene (CID 19576664) is 2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene.
What is the SMILES notation for 2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene?
The canonical SMILES for 2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene is Cc1cc(OCC(F)(F)C(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene?
The InChIKey is GTKUDFVFYVPIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO3/c1-6-4-7(2-3-8(6)15(16)17)18-5-10(13,14)9(11)12/h2-4,9H,5H2,1H3.
What are the key properties of 2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene?
2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene has a molecular weight of 267.18 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzene is sourced from PubChem (CID 19576664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).