N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C17H16F3N3O4 — CID 9092335

IUPACN-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(CO)c1
InChIInChI=1S/C17H16F3N3O4/c18-17(19,20)12-4-5-14(15(9-12)23(26)27)21-7-6-16(25)22-13-3-1-2-11(8-13)10-24/h1-5,8-9,21,24H,6-7,10H2,(H,22,25)
InChIKeyPCURFKGCBRHVLZ-UHFFFAOYSA-N
MW383.33 g/mol
LogP3.55
Rot. Bonds7

About N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 9092335) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID9092335
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC NameN-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(CO)c1
InChIInChI=1S/C17H16F3N3O4/c18-17(19,20)12-4-5-14(15(9-12)23(26)27)21-7-6-16(25)22-13-3-1-2-11(8-13)10-24/h1-5,8-9,21,24H,6-7,10H2,(H,22,25)
InChIKeyPCURFKGCBRHVLZ-UHFFFAOYSA-N
XLogP3.55
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.55
H-Bond Donors ≤ 53
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

N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109
3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 24502548
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
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-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
CID 55549465
N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 55587359
2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 2916085
N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide
CID 55505726
N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 42304424

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 9092335) is N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(CO)c1.
What is the InChIKey of N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is PCURFKGCBRHVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c18-17(19,20)12-4-5-14(15(9-12)23(26)27)21-7-6-16(25)22-13-3-1-2-11(8-13)10-24/h1-5,8-9,21,24H,6-7,10H2,(H,22,25).
What are the key properties of N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 383.33 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 9092335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).