N-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide

C14H16F3N3O4 — CID 2900653

IUPACN-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide
SMILESCCC(=O)N(CCCNC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16F3N3O4/c1-2-12(21)19(9-3-8-18-13(22)14(15,16)17)10-4-6-11(7-5-10)20(23)24/h4-7H,2-3,8-9H2,1H3,(H,18,22)
InChIKeyHLAKDZGVAJZLSW-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.41
Rot. Bonds7

About N-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide

N-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide (PubChem CID 2900653) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is N-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide
PubChem CID2900653
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC NameN-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide
SMILESCCC(=O)N(CCCNC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16F3N3O4/c1-2-12(21)19(9-3-8-18-13(22)14(15,16)17)10-4-6-11(7-5-10)20(23)24/h4-7H,2-3,8-9H2,1H3,(H,18,22)
InChIKeyHLAKDZGVAJZLSW-UHFFFAOYSA-N
XLogP2.41
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
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

(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate
CID 20535059
2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide
CID 59017476
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
CID 16736004
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate
CID 132533382
2-amino-3,3,3-trifluoro-2-methyl-N-[2-(4-nitrophenyl)ethyl]propanamide
CID 79793079
N-[3-(dimethylamino)propyl]-N'-(4-nitrophenyl)oxamide
CID 7584694
4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
CID 42702782
N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide
CID 42706929
N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide
CID 56945017
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide?
The IUPAC name of N-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide (CID 2900653) is N-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide.
What is the SMILES notation for N-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide?
The canonical SMILES for N-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide is CCC(=O)N(CCCNC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide?
The InChIKey is HLAKDZGVAJZLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-2-12(21)19(9-3-8-18-13(22)14(15,16)17)10-4-6-11(7-5-10)20(23)24/h4-7H,2-3,8-9H2,1H3,(H,18,22).
What are the key properties of N-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide?
N-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide has a molecular weight of 347.29 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide is sourced from PubChem (CID 2900653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).