3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid

C11H12BrFN2O4 — CID 66111819

IUPAC3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
SMILESCCN(CCC(=O)O)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrFN2O4/c1-2-14(4-3-11(16)17)9-6-8(13)7(12)5-10(9)15(18)19/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyIIWQVQRXCLAXHM-UHFFFAOYSA-N
MW335.13 g/mol
LogP2.80
Rot. Bonds6

About 3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid

3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid (PubChem CID 66111819) has the molecular formula C11H12BrFN2O4 and a molecular weight of 335.13 g/mol. Its IUPAC name is 3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
PubChem CID66111819
Molecular FormulaC11H12BrFN2O4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
SMILESCCN(CCC(=O)O)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrFN2O4/c1-2-14(4-3-11(16)17)9-6-8(13)7(12)5-10(9)15(18)19/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyIIWQVQRXCLAXHM-UHFFFAOYSA-N
XLogP2.80
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 52.80
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

2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid
CID 66111628
3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile
CID 116736702
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033
methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
CID 66077647
3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate
CID 103594328
methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate
CID 63598517
2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66110061
3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 114230712
4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641602
3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 61228645
3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 66078725

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid?
The IUPAC name of 3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid (CID 66111819) is 3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid?
The canonical SMILES for 3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid is CCN(CCC(=O)O)c1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid?
The InChIKey is IIWQVQRXCLAXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4/c1-2-14(4-3-11(16)17)9-6-8(13)7(12)5-10(9)15(18)19/h5-6H,2-4H2,1H3,(H,16,17).
What are the key properties of 3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid?
3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid has a molecular weight of 335.13 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid is sourced from PubChem (CID 66111819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).