N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide

C21H23F3N2O2 — CID 113059125

IUPACN-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide
SMILESCC(=O)N(CCNC(=O)c1ccc(F)c(F)c1F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23F3N2O2/c1-13(27)26(15-7-5-14(6-8-15)21(2,3)4)12-11-25-20(28)16-9-10-17(22)19(24)18(16)23/h5-10H,11-12H2,1-4H3,(H,25,28)
InChIKeyYYHZDCJHJBZMGN-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.18
Rot. Bonds5

About N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide

N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide (PubChem CID 113059125) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide
PubChem CID113059125
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC NameN-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide
SMILESCC(=O)N(CCNC(=O)c1ccc(F)c(F)c1F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23F3N2O2/c1-13(27)26(15-7-5-14(6-8-15)21(2,3)4)12-11-25-20(28)16-9-10-17(22)19(24)18(16)23/h5-10H,11-12H2,1-4H3,(H,25,28)
InChIKeyYYHZDCJHJBZMGN-UHFFFAOYSA-N
XLogP4.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide
CID 113060098
N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-4-fluorobenzamide
CID 113059098
N-[2-(N-acetyl-2,5-dimethylanilino)ethyl]-2,3,4-trifluorobenzamide
CID 113057810
N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]-4-chlorobenzamide
CID 113061512
N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2-phenylacetamide
CID 113059109
N-[2-[acetyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,3,4-trifluorobenzamide
CID 113054680
N-[2-(N-acetyl-2-fluoroanilino)ethyl]-4-tert-butylbenzamide
CID 113059185
N-[2-(N-acetyl-4-fluoroanilino)ethyl]-4-(trifluoromethyl)benzamide
CID 113059333
N-[2-[acetyl(3-phenylpropyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 113056455
N-[2-(N-acetyl-2,4-dimethoxyanilino)ethyl]-2,3,4-trifluorobenzamide
CID 113061258
N-[2-(N,4-diacetylanilino)ethyl]-4-(trifluoromethyl)benzamide
CID 113061679
N-[2-(4-tert-butylanilino)-2-oxoethyl]-2,3,4-trifluorobenzamide
CID 112997585

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide (CID 113059125) is N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide is CC(=O)N(CCNC(=O)c1ccc(F)c(F)c1F)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide?
The InChIKey is YYHZDCJHJBZMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-13(27)26(15-7-5-14(6-8-15)21(2,3)4)12-11-25-20(28)16-9-10-17(22)19(24)18(16)23/h5-10H,11-12H2,1-4H3,(H,25,28).
What are the key properties of N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide?
N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide has a molecular weight of 392.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-acetyl-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 113059125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).