N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C17H15F4N3O3 — CID 8967586

IUPACN-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCc1ccc(F)cc1NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15F4N3O3/c1-10-2-4-12(18)9-14(10)23-16(25)6-7-22-13-5-3-11(17(19,20)21)8-15(13)24(26)27/h2-5,8-9,22H,6-7H2,1H3,(H,23,25)
InChIKeyCIZNUHOJRFBQGQ-UHFFFAOYSA-N
MW385.32 g/mol
LogP4.50
Rot. Bonds6

About N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 8967586) has the molecular formula C17H15F4N3O3 and a molecular weight of 385.32 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID8967586
Molecular FormulaC17H15F4N3O3
Molecular Weight385.32 g/mol
Exact Mass385.10
IUPAC NameN-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCc1ccc(F)cc1NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15F4N3O3/c1-10-2-4-12(18)9-14(10)23-16(25)6-7-22-13-5-3-11(17(19,20)21)8-15(13)24(26)27/h2-5,8-9,22H,6-7H2,1H3,(H,23,25)
InChIKeyCIZNUHOJRFBQGQ-UHFFFAOYSA-N
XLogP4.50
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 54.50
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-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 55782763
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 46531589
N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 78866833
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 9092335
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 8967586) is N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is Cc1ccc(F)cc1NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is CIZNUHOJRFBQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O3/c1-10-2-4-12(18)9-14(10)23-16(25)6-7-22-13-5-3-11(17(19,20)21)8-15(13)24(26)27/h2-5,8-9,22H,6-7H2,1H3,(H,23,25).
What are the key properties of N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 385.32 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 8967586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).