N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide

C13H16FN3O3 — CID 79401426

IUPACN-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide
SMILESO=C(CCCNc1cc(F)cc([N+](=O)[O-])c1)NC1CC1
InChIInChI=1S/C13H16FN3O3/c14-9-6-11(8-12(7-9)17(19)20)15-5-1-2-13(18)16-10-3-4-10/h6-8,10,15H,1-5H2,(H,16,18)
InChIKeyBZRPLQABOLWGEM-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.20
Rot. Bonds7

About N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide

N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide (PubChem CID 79401426) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide
PubChem CID79401426
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC NameN-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide
SMILESO=C(CCCNc1cc(F)cc([N+](=O)[O-])c1)NC1CC1
InChIInChI=1S/C13H16FN3O3/c14-9-6-11(8-12(7-9)17(19)20)15-5-1-2-13(18)16-10-3-4-10/h6-8,10,15H,1-5H2,(H,16,18)
InChIKeyBZRPLQABOLWGEM-UHFFFAOYSA-N
XLogP2.20
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.20
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-methyl-5-nitroanilino)butanamide
CID 115981412
N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide
CID 86780542
N-cyclopropyl-4-(3,4-diaminoanilino)butanamide
CID 106750979
N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline
CID 60876882
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
2-(3-fluoro-5-nitroanilino)ethyl carbamate
CID 83204045
N-cyclopropyl-4-[(5-fluoropyrimidin-2-yl)amino]butanamide
CID 112703121
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide
CID 81478632
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide;hydrochloride
CID 119476689
2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide
CID 114175329
N-(2-butoxyethyl)-3-fluoro-5-nitroaniline
CID 61176811
3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 55224773

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide?
The IUPAC name of N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide (CID 79401426) is N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide.
What is the SMILES notation for N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide?
The canonical SMILES for N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide is O=C(CCCNc1cc(F)cc([N+](=O)[O-])c1)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide?
The InChIKey is BZRPLQABOLWGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c14-9-6-11(8-12(7-9)17(19)20)15-5-1-2-13(18)16-10-3-4-10/h6-8,10,15H,1-5H2,(H,16,18).
What are the key properties of N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide?
N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide has a molecular weight of 281.29 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(3-fluoro-5-nitroanilino)butanamide is sourced from PubChem (CID 79401426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).