4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid

C12H14FNO5 — CID 65247608

IUPAC4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCOc1ccc([N+](=O)[O-])c(F)c1)C(=O)O
InChIInChI=1S/C12H14FNO5/c1-12(2,11(15)16)5-6-19-8-3-4-10(14(17)18)9(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyYRTQCNGYBJNKHH-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.61
Rot. Bonds6

About 4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid

4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid (PubChem CID 65247608) has the molecular formula C12H14FNO5 and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
PubChem CID65247608
Molecular FormulaC12H14FNO5
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCOc1ccc([N+](=O)[O-])c(F)c1)C(=O)O
InChIInChI=1S/C12H14FNO5/c1-12(2,11(15)16)5-6-19-8-3-4-10(14(17)18)9(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyYRTQCNGYBJNKHH-UHFFFAOYSA-N
XLogP2.61
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.61
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

4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid
CID 65248321
[6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid
CID 175236486
2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
CID 115777007
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene
CID 64995464
(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 55236912
2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid
CID 67354263
N-(1-amino-2-methylpropan-2-yl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119523608
N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine
CID 22014733
2,2-dimethyl-4-naphthalen-2-yloxybutanoic acid
CID 65248421
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
4-(2-cyclopropyloxyethoxy)-2-fluoro-1-nitrobenzene
CID 176909165

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid (CID 65247608) is 4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid is CC(C)(CCOc1ccc([N+](=O)[O-])c(F)c1)C(=O)O.
What is the InChIKey of 4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid?
The InChIKey is YRTQCNGYBJNKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5/c1-12(2,11(15)16)5-6-19-8-3-4-10(14(17)18)9(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid?
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid has a molecular weight of 271.24 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65247608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).