N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide

C13H15F2N3O3 — CID 86780542

IUPACN-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide
SMILESO=C(CCCNc1c(F)cc([N+](=O)[O-])cc1F)NC1CC1
InChIInChI=1S/C13H15F2N3O3/c14-10-6-9(18(20)21)7-11(15)13(10)16-5-1-2-12(19)17-8-3-4-8/h6-8,16H,1-5H2,(H,17,19)
InChIKeyUAICSNPWHDXJBA-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.34
Rot. Bonds7

About N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide

N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide (PubChem CID 86780542) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide
PubChem CID86780542
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC NameN-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide
SMILESO=C(CCCNc1c(F)cc([N+](=O)[O-])cc1F)NC1CC1
InChIInChI=1S/C13H15F2N3O3/c14-10-6-9(18(20)21)7-11(15)13(10)16-5-1-2-12(19)17-8-3-4-8/h6-8,16H,1-5H2,(H,17,19)
InChIKeyUAICSNPWHDXJBA-UHFFFAOYSA-N
XLogP2.34
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide
CID 79401426
N-cyclopropyl-4-(3-methyl-5-nitroanilino)butanamide
CID 115981412
4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid
CID 79400805
N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide
CID 103828577
N-cyclopropyl-4-(3,4-diaminoanilino)butanamide
CID 106750979
2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
CID 103828455
5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol
CID 103858438
N-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide
CID 79139820
N-cyclopropyl-4-[(3-nitro-4-pyridinyl)amino]butanamide
CID 78920193
N-cyclopropyl-4-[(5-fluoropyrimidin-2-yl)amino]butanamide
CID 112703121
4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130583
4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide
CID 80849403

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide?
The IUPAC name of N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide (CID 86780542) is N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide.
What is the SMILES notation for N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide?
The canonical SMILES for N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide is O=C(CCCNc1c(F)cc([N+](=O)[O-])cc1F)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide?
The InChIKey is UAICSNPWHDXJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c14-10-6-9(18(20)21)7-11(15)13(10)16-5-1-2-12(19)17-8-3-4-8/h6-8,16H,1-5H2,(H,17,19).
What are the key properties of N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide?
N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide has a molecular weight of 299.28 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide is sourced from PubChem (CID 86780542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).