N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide

C13H17F2N3O3 — CID 103828577

IUPACN-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide
SMILESCC(C)(C)NC(=O)CCNc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17F2N3O3/c1-13(2,3)17-11(19)4-5-16-12-9(14)6-8(18(20)21)7-10(12)15/h6-7,16H,4-5H2,1-3H3,(H,17,19)
InChIKeyZFFWXMSZFREDDS-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.59
Rot. Bonds5

About N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide

N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide (PubChem CID 103828577) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide
PubChem CID103828577
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC NameN-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide
SMILESCC(C)(C)NC(=O)CCNc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17F2N3O3/c1-13(2,3)17-11(19)4-5-16-12-9(14)6-8(18(20)21)7-10(12)15/h6-7,16H,4-5H2,1-3H3,(H,17,19)
InChIKeyZFFWXMSZFREDDS-UHFFFAOYSA-N
XLogP2.59
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.59
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

N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide
CID 86780542
2-[2-(2,6-difluoro-4-nitroanilino)ethoxy]acetic acid
CID 114048045
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 115605393
2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
CID 103828455
3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid
CID 122048218
N-tert-butyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192795
5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol
CID 103858438
2-(2,6-difluoro-4-nitroanilino)ethanesulfonamide
CID 103828460
[4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol
CID 133434958
3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
CID 115714898
N-tert-butyl-3-(4-fluoroanilino)propanamide
CID 109031342

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide?
The IUPAC name of N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide (CID 103828577) is N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide.
What is the SMILES notation for N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide?
The canonical SMILES for N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide is CC(C)(C)NC(=O)CCNc1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide?
The InChIKey is ZFFWXMSZFREDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-13(2,3)17-11(19)4-5-16-12-9(14)6-8(18(20)21)7-10(12)15/h6-7,16H,4-5H2,1-3H3,(H,17,19).
What are the key properties of N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide?
N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide has a molecular weight of 301.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide is sourced from PubChem (CID 103828577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).