1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene

C10H11F2NO3 — CID 125116639

IUPAC1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene
SMILESCC(C)COc1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C10H11F2NO3/c1-6(2)5-16-10-7(11)3-4-8(9(10)12)13(14)15/h3-4,6H,5H2,1-2H3
InChIKeyVKULLUFNFFEWPK-UHFFFAOYSA-N
MW231.20 g/mol
LogP2.91
Rot. Bonds4

About 1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene

1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene (PubChem CID 125116639) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is 1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene.

Molecular Properties

Compound Name1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene
PubChem CID125116639
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene
SMILESCC(C)COc1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C10H11F2NO3/c1-6(2)5-16-10-7(11)3-4-8(9(10)12)13(14)15/h3-4,6H,5H2,1-2H3
InChIKeyVKULLUFNFFEWPK-UHFFFAOYSA-N
XLogP2.91
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 52.91
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

2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene
CID 125115915
1,2-dichloro-3-(2-methylpropoxy)-4-nitrobenzene
CID 10332995
2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate
CID 107123632
1,2-difluoro-3-(fluoromethoxy)-4-nitrobenzene
CID 118830267
3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol
CID 104832559
1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol
CID 22247683
5-(2-methylpropoxy)-2-nitrobenzaldehyde
CID 21469084
(1R)-1-(2,6-difluoro-3-nitrophenyl)ethanamine
CID 130623975
2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene
CID 130153736
2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140961356
1,2-dibutoxy-3-fluoro-4-nitrobenzene
CID 174682537
1,2,4,5-tetrafluoro-3-(2-methylpropoxy)benzene
CID 58298374

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene?
The IUPAC name of 1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene (CID 125116639) is 1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene.
What is the SMILES notation for 1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene?
The canonical SMILES for 1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene is CC(C)COc1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene?
The InChIKey is VKULLUFNFFEWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO3/c1-6(2)5-16-10-7(11)3-4-8(9(10)12)13(14)15/h3-4,6H,5H2,1-2H3.
What are the key properties of 1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene?
1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene has a molecular weight of 231.20 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene is sourced from PubChem (CID 125116639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).