4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene

C9H9F2NO3 — CID 19576828

IUPAC4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene
SMILESCc1cc(OCC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9F2NO3/c1-6-4-7(15-5-9(10)11)2-3-8(6)12(13)14/h2-4,9H,5H2,1H3
InChIKeyRCEZMBSUAGBHQN-UHFFFAOYSA-N
MW217.17 g/mol
LogP2.55
Rot. Bonds4

About 4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene

4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene (PubChem CID 19576828) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene
PubChem CID19576828
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene
SMILESCc1cc(OCC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9F2NO3/c1-6-4-7(15-5-9(10)11)2-3-8(6)12(13)14/h2-4,9H,5H2,1H3
InChIKeyRCEZMBSUAGBHQN-UHFFFAOYSA-N
XLogP2.55
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 52.55
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'}

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Related Compounds

4-Nitrophenetol
CID 7495
3-Methyl-4-nitroanisole
CID 79330
p-Nitrophenyl o-tolyl ether
CID 17123
3-Methyl-2-nitroanisole
CID 79291
Benzene, 1-(hexyloxy)-4-nitro-
CID 84912
4-Nitro-2-(trifluoromethyl)anisole
CID 69562
p-(Benzyloxy)nitrobenzene
CID 70842
1-Butoxy-4-nitrobenzene
CID 81658
p-Nitrophenyl dodecyl ether
CID 144094
1-Methoxy-2-methyl-4-nitrobenzene
CID 643520
1-Nitro-4-(2,2,2-trifluoroethoxy)benzene
CID 2775769
Benzene, 1-nitro-4-(1,1,2,2-tetrafluoroethoxy)-
CID 119893

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene?
The IUPAC name of 4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene (CID 19576828) is 4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene?
The canonical SMILES for 4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene is Cc1cc(OCC(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene?
The InChIKey is RCEZMBSUAGBHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c1-6-4-7(15-5-9(10)11)2-3-8(6)12(13)14/h2-4,9H,5H2,1H3.
What are the key properties of 4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene?
4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene has a molecular weight of 217.17 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-2-methyl-1-nitrobenzene is sourced from PubChem (CID 19576828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).