(2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide

C11H13FN4O5 — CID 14718555

IUPAC(2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide
SMILESCC(C)[C@H](Nc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H13FN4O5/c1-5(2)10(11(13)17)14-7-3-6(12)8(15(18)19)4-9(7)16(20)21/h3-5,10,14H,1-2H3,(H2,13,17)/t10-/m0/s1
InChIKeyZTFFRKNPAXXEBL-JTQLQIEISA-N
MW300.25 g/mol
LogP1.56
Rot. Bonds6

About (2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide

(2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide (PubChem CID 14718555) has the molecular formula C11H13FN4O5 and a molecular weight of 300.25 g/mol. Its IUPAC name is (2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide
PubChem CID14718555
Molecular FormulaC11H13FN4O5
Molecular Weight300.25 g/mol
Exact Mass300.09
IUPAC Name(2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide
SMILESCC(C)[C@H](Nc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H13FN4O5/c1-5(2)10(11(13)17)14-7-3-6(12)8(15(18)19)4-9(7)16(20)21/h3-5,10,14H,1-2H3,(H2,13,17)/t10-/m0/s1
InChIKeyZTFFRKNPAXXEBL-JTQLQIEISA-N
XLogP1.56
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide?
The IUPAC name of (2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide (CID 14718555) is (2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide?
The canonical SMILES for (2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide is CC(C)[C@H](Nc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of (2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide?
The InChIKey is ZTFFRKNPAXXEBL-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13FN4O5/c1-5(2)10(11(13)17)14-7-3-6(12)8(15(18)19)4-9(7)16(20)21/h3-5,10,14H,1-2H3,(H2,13,17)/t10-/m0/s1.
What are the key properties of (2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide?
(2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide has a molecular weight of 300.25 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide is sourced from PubChem (CID 14718555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).