2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid

C13H16F2N2O4 — CID 63749513

IUPAC2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1ccc([N+](=O)[O-])cc1C(F)F)C(=O)O
InChIInChI=1S/C13H16F2N2O4/c1-7(2)5-11(13(18)19)16-10-4-3-8(17(20)21)6-9(10)12(14)15/h3-4,6-7,11-12,16H,5H2,1-2H3,(H,18,19)
InChIKeySMWXJCNWYDKHDO-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.44
Rot. Bonds7

About 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid

2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid (PubChem CID 63749513) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
PubChem CID63749513
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1ccc([N+](=O)[O-])cc1C(F)F)C(=O)O
InChIInChI=1S/C13H16F2N2O4/c1-7(2)5-11(13(18)19)16-10-4-3-8(17(20)21)6-9(10)12(14)15/h3-4,6-7,11-12,16H,5H2,1-2H3,(H,18,19)
InChIKeySMWXJCNWYDKHDO-UHFFFAOYSA-N
XLogP3.44
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.44
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

2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
CID 63735960
2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide
CID 63735288
2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55230036
(2S)-2-(2-chloro-4-nitroanilino)-4-methylpentanamide
CID 102502036
2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid
CID 65224013
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine
CID 65190961
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 63736320

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid?
The IUPAC name of 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid (CID 63749513) is 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid is CC(C)CC(Nc1ccc([N+](=O)[O-])cc1C(F)F)C(=O)O.
What is the InChIKey of 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid?
The InChIKey is SMWXJCNWYDKHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-7(2)5-11(13(18)19)16-10-4-3-8(17(20)21)6-9(10)12(14)15/h3-4,6-7,11-12,16H,5H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid?
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid has a molecular weight of 302.28 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid is sourced from PubChem (CID 63749513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).