2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid

C10H9F2NO5 — CID 158591297

IUPAC2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid
SMILESCc1c(F)cc(OC(C)C(=O)O)c([N+](=O)[O-])c1F
InChIInChI=1S/C10H9F2NO5/c1-4-6(11)3-7(18-5(2)10(14)15)9(8(4)12)13(16)17/h3,5H,1-2H3,(H,14,15)
InChIKeyHULZTBCLFCFIIG-UHFFFAOYSA-N
MW261.18 g/mol
LogP2.03
Rot. Bonds4

About 2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid

2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid (PubChem CID 158591297) has the molecular formula C10H9F2NO5 and a molecular weight of 261.18 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid
PubChem CID158591297
Molecular FormulaC10H9F2NO5
Molecular Weight261.18 g/mol
Exact Mass261.04
IUPAC Name2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid
SMILESCc1c(F)cc(OC(C)C(=O)O)c([N+](=O)[O-])c1F
InChIInChI=1S/C10H9F2NO5/c1-4-6(11)3-7(18-5(2)10(14)15)9(8(4)12)13(16)17/h3,5H,1-2H3,(H,14,15)
InChIKeyHULZTBCLFCFIIG-UHFFFAOYSA-N
XLogP2.03
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-3-(3,5-difluoro-4-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90344842
2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid
CID 70074643
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid
CID 134497457
(2S)-2-(2,4-difluorophenoxy)propanoic acid
CID 7268787
2-(2-fluoro-3-methylphenoxy)propanoic acid
CID 107655000
2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid
CID 171028049
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
2,5-difluoro-3-methyl-4-nitrobenzoic acid
CID 23284780
2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid
CID 22622895
(2S)-2-(4-bromo-2-cyclopropyl-5-fluorophenoxy)propanoic acid
CID 138687143
2-(4-hydroxy-2,3,5-trimethylphenoxy)propanoic acid
CID 4129569

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid?
The IUPAC name of 2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid (CID 158591297) is 2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid.
What is the SMILES notation for 2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid?
The canonical SMILES for 2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid is Cc1c(F)cc(OC(C)C(=O)O)c([N+](=O)[O-])c1F.
What is the InChIKey of 2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid?
The InChIKey is HULZTBCLFCFIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO5/c1-4-6(11)3-7(18-5(2)10(14)15)9(8(4)12)13(16)17/h3,5H,1-2H3,(H,14,15).
What are the key properties of 2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid?
2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid has a molecular weight of 261.18 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid is sourced from PubChem (CID 158591297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).