(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid

C11H12F2N2O4 — CID 120964334

IUPAC(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1c(F)cc([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C11H12F2N2O4/c1-5(2)9(11(16)17)14-10-7(12)3-6(15(18)19)4-8(10)13/h3-5,9,14H,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyOACGFXYLZJKJMD-VIFPVBQESA-N
MW274.22 g/mol
LogP2.39
Rot. Bonds5

About (2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid

(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid (PubChem CID 120964334) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is (2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid
PubChem CID120964334
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1c(F)cc([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C11H12F2N2O4/c1-5(2)9(11(16)17)14-10-7(12)3-6(15(18)19)4-8(10)13/h3-5,9,14H,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyOACGFXYLZJKJMD-VIFPVBQESA-N
XLogP2.39
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 52.39
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

(2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid
CID 71355743
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
2-(2,6-difluoro-4-nitroanilino)-N-ethylpropanamide
CID 103828384
N-but-3-en-2-yl-2,6-difluoro-4-nitroaniline
CID 103828733
2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline
CID 103828692
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
2,6-difluoro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
CID 103828365
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 103828624
2,6-difluoro-N-hexan-2-yl-4-nitroaniline
CID 114048000
2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 43123559
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 120964337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid (CID 120964334) is (2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid is CC(C)[C@H](Nc1c(F)cc([N+](=O)[O-])cc1F)C(=O)O.
What is the InChIKey of (2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid?
The InChIKey is OACGFXYLZJKJMD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-5(2)9(11(16)17)14-10-7(12)3-6(15(18)19)4-8(10)13/h3-5,9,14H,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid?
(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid has a molecular weight of 274.22 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid is sourced from PubChem (CID 120964334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).