2-(5-fluoro-2-nitroanilino)-3-methylbutanamide

C11H14FN3O3 — CID 106346093

IUPAC2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
SMILESCC(C)C(Nc1cc(F)ccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H14FN3O3/c1-6(2)10(11(13)16)14-8-5-7(12)3-4-9(8)15(17)18/h3-6,10,14H,1-2H3,(H2,13,16)
InChIKeyFZGQPARPINDPGH-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.66
Rot. Bonds5

About 2-(5-fluoro-2-nitroanilino)-3-methylbutanamide

2-(5-fluoro-2-nitroanilino)-3-methylbutanamide (PubChem CID 106346093) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-(5-fluoro-2-nitroanilino)-3-methylbutanamide.

Molecular Properties

Compound Name2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
PubChem CID106346093
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
SMILESCC(C)C(Nc1cc(F)ccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H14FN3O3/c1-6(2)10(11(13)16)14-8-5-7(12)3-4-9(8)15(17)18/h3-6,10,14H,1-2H3,(H2,13,16)
InChIKeyFZGQPARPINDPGH-UHFFFAOYSA-N
XLogP1.66
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
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

(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid
CID 146170366
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 113484866
1-(5-fluoro-2-nitrophenyl)-3-propan-2-ylurea
CID 116656949
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
methyl 2-(5-bromo-2-nitroanilino)-3-methylbutanoate
CID 65341391
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-nitroanilino)-3-methylbutanamide?
The IUPAC name of 2-(5-fluoro-2-nitroanilino)-3-methylbutanamide (CID 106346093) is 2-(5-fluoro-2-nitroanilino)-3-methylbutanamide.
What is the SMILES notation for 2-(5-fluoro-2-nitroanilino)-3-methylbutanamide?
The canonical SMILES for 2-(5-fluoro-2-nitroanilino)-3-methylbutanamide is CC(C)C(Nc1cc(F)ccc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 2-(5-fluoro-2-nitroanilino)-3-methylbutanamide?
The InChIKey is FZGQPARPINDPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-6(2)10(11(13)16)14-8-5-7(12)3-4-9(8)15(17)18/h3-6,10,14H,1-2H3,(H2,13,16).
What are the key properties of 2-(5-fluoro-2-nitroanilino)-3-methylbutanamide?
2-(5-fluoro-2-nitroanilino)-3-methylbutanamide has a molecular weight of 255.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-nitroanilino)-3-methylbutanamide is sourced from PubChem (CID 106346093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).