2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline

C13H18F2N2O2 — CID 55230036

IUPAC2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])cc1C(F)F)C(C)C
InChIInChI=1S/C13H18F2N2O2/c1-4-11(8(2)3)16-12-6-5-9(17(18)19)7-10(12)13(14)15/h5-8,11,13,16H,4H2,1-3H3
InChIKeySUCJGVUNVJKAAA-UHFFFAOYSA-N
MW272.30 g/mol
LogP4.38
Rot. Bonds6

About 2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline

2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline (PubChem CID 55230036) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline
PubChem CID55230036
Molecular FormulaC13H18F2N2O2
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])cc1C(F)F)C(C)C
InChIInChI=1S/C13H18F2N2O2/c1-4-11(8(2)3)16-12-6-5-9(17(18)19)7-10(12)13(14)15/h5-8,11,13,16H,4H2,1-3H3
InChIKeySUCJGVUNVJKAAA-UHFFFAOYSA-N
XLogP4.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 61472864
2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine
CID 65190961
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
CID 63735960
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
1-[2-(difluoromethyl)-4-nitrophenyl]-N-ethyl-3-methylbutan-2-amine
CID 63734294
2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide
CID 63735288
N-(2-methylpentan-3-yl)-4-nitroaniline
CID 43785816
2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 63748816
2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 63736320
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
CID 63750417

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline?
The IUPAC name of 2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline (CID 55230036) is 2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline.
What is the SMILES notation for 2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline?
The canonical SMILES for 2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline is CCC(Nc1ccc([N+](=O)[O-])cc1C(F)F)C(C)C.
What is the InChIKey of 2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline?
The InChIKey is SUCJGVUNVJKAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-4-11(8(2)3)16-12-6-5-9(17(18)19)7-10(12)13(14)15/h5-8,11,13,16H,4H2,1-3H3.
What are the key properties of 2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline?
2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline has a molecular weight of 272.30 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline is sourced from PubChem (CID 55230036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).