N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C14H18F3N3O4 — CID 51265088

IUPACN-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCOCC(C)NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18F3N3O4/c1-9(8-24-2)19-13(21)5-6-18-11-4-3-10(14(15,16)17)7-12(11)20(22)23/h3-4,7,9,18H,5-6,8H2,1-2H3,(H,19,21)
InChIKeyLXXNPWFGLIFXHN-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.57
Rot. Bonds8

About N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 51265088) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID51265088
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC NameN-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCOCC(C)NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18F3N3O4/c1-9(8-24-2)19-13(21)5-6-18-11-4-3-10(14(15,16)17)7-12(11)20(22)23/h3-4,7,9,18H,5-6,8H2,1-2H3,(H,19,21)
InChIKeyLXXNPWFGLIFXHN-UHFFFAOYSA-N
XLogP2.57
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate
CID 40790636
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
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119615025
methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
CID 56580563
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 46531589
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55502080
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 46412452
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 51265088) is N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is COCC(C)NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is LXXNPWFGLIFXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4/c1-9(8-24-2)19-13(21)5-6-18-11-4-3-10(14(15,16)17)7-12(11)20(22)23/h3-4,7,9,18H,5-6,8H2,1-2H3,(H,19,21).
What are the key properties of N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 349.31 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 51265088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).