2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid

C13H16FNO4 — CID 62739898

IUPAC2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid
SMILESCCC(CC)(Cc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16FNO4/c1-3-13(4-2,12(16)17)8-9-7-10(14)5-6-11(9)15(18)19/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyRDHUKPRMNJVZDF-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.17
Rot. Bonds6

About 2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid

2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid (PubChem CID 62739898) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid
PubChem CID62739898
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid
SMILESCCC(CC)(Cc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16FNO4/c1-3-13(4-2,12(16)17)8-9-7-10(14)5-6-11(9)15(18)19/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyRDHUKPRMNJVZDF-UHFFFAOYSA-N
XLogP3.17
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
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

N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine
CID 65039232
2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid
CID 79268382
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid
CID 105352718
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
CID 79580401
2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 79792495
(5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate
CID 174467122
2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912726
2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
CID 118818885
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580503

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid (CID 62739898) is 2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid is CCC(CC)(Cc1cc(F)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid?
The InChIKey is RDHUKPRMNJVZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-3-13(4-2,12(16)17)8-9-7-10(14)5-6-11(9)15(18)19/h5-7H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid?
2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid has a molecular weight of 269.27 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid is sourced from PubChem (CID 62739898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).