2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid

C11H12BrFN2O4 — CID 66111628

IUPAC2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrFN2O4/c1-2-3-14(6-11(16)17)9-5-8(13)7(12)4-10(9)15(18)19/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyXXZRXWUUMRUGIW-UHFFFAOYSA-N
MW335.13 g/mol
LogP2.80
Rot. Bonds6

About 2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid

2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid (PubChem CID 66111628) has the molecular formula C11H12BrFN2O4 and a molecular weight of 335.13 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid
PubChem CID66111628
Molecular FormulaC11H12BrFN2O4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrFN2O4/c1-2-3-14(6-11(16)17)9-5-8(13)7(12)4-10(9)15(18)19/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyXXZRXWUUMRUGIW-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

3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
CID 66111819
2-(3-fluoro-2-nitro-N-propylanilino)acetic acid
CID 61008653
2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 66088489
2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66110061
2-(3-methyl-4-nitro-N-propylanilino)acetic acid
CID 61009102
3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 114230712
2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
CID 104699777
2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 63598675
4-bromo-2,5-difluoro-N,N-dipropylaniline
CID 107612880
3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile
CID 116736702
2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid
CID 115507423
2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
CID 63672077

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid?
The IUPAC name of 2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid (CID 66111628) is 2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid is CCCN(CC(=O)O)c1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid?
The InChIKey is XXZRXWUUMRUGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4/c1-2-3-14(6-11(16)17)9-5-8(13)7(12)4-10(9)15(18)19/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid?
2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic 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 2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid is sourced from PubChem (CID 66111628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).