2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene

C11H13F2NO3 — CID 125115915

IUPAC2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(F)c(OCC(C)C)c1F
InChIInChI=1S/C11H13F2NO3/c1-6(2)5-17-11-9(12)7(3)4-8(10(11)13)14(15)16/h4,6H,5H2,1-3H3
InChIKeyCNFAHYDRNWEZSS-UHFFFAOYSA-N
MW245.22 g/mol
LogP3.22
Rot. Bonds4

About 2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene

2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene (PubChem CID 125115915) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene.

Molecular Properties

Compound Name2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene
PubChem CID125115915
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(F)c(OCC(C)C)c1F
InChIInChI=1S/C11H13F2NO3/c1-6(2)5-17-11-9(12)7(3)4-8(10(11)13)14(15)16/h4,6H,5H2,1-3H3
InChIKeyCNFAHYDRNWEZSS-UHFFFAOYSA-N
XLogP3.22
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 53.22
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

1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene
CID 125116639
1,2,4,5-tetrafluoro-3-(2-methylpropoxy)benzene
CID 58298374
5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde
CID 100582632
1,2-dichloro-3-(2-methylpropoxy)-4-nitrobenzene
CID 10332995
2-fluoro-5-methoxy-1-methyl-3-nitrobenzene
CID 118816436
5-(2-methylpropoxy)-2-nitrobenzaldehyde
CID 21469084
4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide
CID 115421903
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
CID 65277371
2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile
CID 112756923

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene?
The IUPAC name of 2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene (CID 125115915) is 2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene.
What is the SMILES notation for 2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene?
The canonical SMILES for 2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene is Cc1cc([N+](=O)[O-])c(F)c(OCC(C)C)c1F.
What is the InChIKey of 2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene?
The InChIKey is CNFAHYDRNWEZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-6(2)5-17-11-9(12)7(3)4-8(10(11)13)14(15)16/h4,6H,5H2,1-3H3.
What are the key properties of 2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene?
2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene has a molecular weight of 245.22 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene is sourced from PubChem (CID 125115915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).