N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide

C17H13ClF4N2O2 — CID 113060098

IUPACN-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide
SMILESCC(=O)N(CCNC(=O)c1ccc(F)c(F)c1F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClF4N2O2/c1-9(25)24(10-2-4-13(19)12(18)8-10)7-6-23-17(26)11-3-5-14(20)16(22)15(11)21/h2-5,8H,6-7H2,1H3,(H,23,26)
InChIKeyCLYHPMOVHMFAQQ-UHFFFAOYSA-N
MW388.75 g/mol
LogP3.68
Rot. Bonds5

About N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide

N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide (PubChem CID 113060098) has the molecular formula C17H13ClF4N2O2 and a molecular weight of 388.75 g/mol. Its IUPAC name is N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide
PubChem CID113060098
Molecular FormulaC17H13ClF4N2O2
Molecular Weight388.75 g/mol
Exact Mass388.06
IUPAC NameN-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide
SMILESCC(=O)N(CCNC(=O)c1ccc(F)c(F)c1F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClF4N2O2/c1-9(25)24(10-2-4-13(19)12(18)8-10)7-6-23-17(26)11-3-5-14(20)16(22)15(11)21/h2-5,8H,6-7H2,1H3,(H,23,26)
InChIKeyCLYHPMOVHMFAQQ-UHFFFAOYSA-N
XLogP3.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.75
LogP ≤ 53.68
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-4-tert-butylanilino)ethyl]-2,3,4-trifluorobenzamide
CID 113059125
N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-4-fluorobenzamide
CID 113060070
N-(3-chloro-4-fluorophenyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113060111
N-[2-(N-acetyl-2,5-dimethylanilino)ethyl]-2,3,4-trifluorobenzamide
CID 113057810
N-[2-(N-acetyl-4-fluoroanilino)ethyl]-2-chlorobenzamide
CID 113059321
N-[2-(N-acetyl-2,4-dimethoxyanilino)ethyl]-2,3,4-trifluorobenzamide
CID 113061258
N-[2-[acetyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,3,4-trifluorobenzamide
CID 113054680
N-[2-(N-acetyl-3-chloro-4-methoxyanilino)ethyl]-4-chlorobenzamide
CID 113060236
N-[2-(benzenesulfonamido)ethyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 113060118
N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide
CID 113057088
N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-fluorobenzamide
CID 113064610
N-[2-[acetyl(3-phenylpropyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 113056455

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide (CID 113060098) is N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide is CC(=O)N(CCNC(=O)c1ccc(F)c(F)c1F)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide?
The InChIKey is CLYHPMOVHMFAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N2O2/c1-9(25)24(10-2-4-13(19)12(18)8-10)7-6-23-17(26)11-3-5-14(20)16(22)15(11)21/h2-5,8H,6-7H2,1H3,(H,23,26).
What are the key properties of N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide?
N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide has a molecular weight of 388.75 g/mol, XLogP of 3.68, 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-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 113060098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).