2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid

C13H16F2N2O4 — CID 65224013

IUPAC2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid
SMILESCCCC(CNc1ccc([N+](=O)[O-])cc1C(F)F)C(=O)O
InChIInChI=1S/C13H16F2N2O4/c1-2-3-8(13(18)19)7-16-11-5-4-9(17(20)21)6-10(11)12(14)15/h4-6,8,12,16H,2-3,7H2,1H3,(H,18,19)
InChIKeyOWEHDGOHYARWME-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.45
Rot. Bonds8

About 2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid

2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid (PubChem CID 65224013) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid
PubChem CID65224013
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid
SMILESCCCC(CNc1ccc([N+](=O)[O-])cc1C(F)F)C(=O)O
InChIInChI=1S/C13H16F2N2O4/c1-2-3-8(13(18)19)7-16-11-5-4-9(17(20)21)6-10(11)12(14)15/h4-6,8,12,16H,2-3,7H2,1H3,(H,18,19)
InChIKeyOWEHDGOHYARWME-UHFFFAOYSA-N
XLogP3.45
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.45
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-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid
CID 65223967
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid
CID 65224121
2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 112648651
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767
5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol
CID 106144889
2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
CID 63750417
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine
CID 63736515
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid?
The IUPAC name of 2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid (CID 65224013) is 2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid?
The canonical SMILES for 2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid is CCCC(CNc1ccc([N+](=O)[O-])cc1C(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid?
The InChIKey is OWEHDGOHYARWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-2-3-8(13(18)19)7-16-11-5-4-9(17(20)21)6-10(11)12(14)15/h4-6,8,12,16H,2-3,7H2,1H3,(H,18,19).
What are the key properties of 2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid?
2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid has a molecular weight of 302.28 g/mol, XLogP of 3.45, 8 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]methyl]pentanoic acid is sourced from PubChem (CID 65224013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).