4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide

C21H18F7NO2 — CID 86666624

IUPAC4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H18F7NO2/c1-4-13-10-16(19(22,20(23,24)25)21(26,27)28)9-11(2)17(13)29-18(31)15-7-5-14(6-8-15)12(3)30/h5-10H,4H2,1-3H3,(H,29,31)
InChIKeyOEBXPQWUDZKSRF-UHFFFAOYSA-N
MW449.37 g/mol
LogP6.30
Rot. Bonds5

About 4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide

4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide (PubChem CID 86666624) has the molecular formula C21H18F7NO2 and a molecular weight of 449.37 g/mol. Its IUPAC name is 4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide.

Molecular Properties

Compound Name4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
PubChem CID86666624
Molecular FormulaC21H18F7NO2
Molecular Weight449.37 g/mol
Exact Mass449.12
IUPAC Name4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H18F7NO2/c1-4-13-10-16(19(22,20(23,24)25)21(26,27)28)9-11(2)17(13)29-18(31)15-7-5-14(6-8-15)12(3)30/h5-10H,4H2,1-3H3,(H,29,31)
InChIKeyOEBXPQWUDZKSRF-UHFFFAOYSA-N
XLogP6.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide?
The IUPAC name of 4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide (CID 86666624) is 4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide.
What is the SMILES notation for 4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide?
The canonical SMILES for 4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide?
The InChIKey is OEBXPQWUDZKSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F7NO2/c1-4-13-10-16(19(22,20(23,24)25)21(26,27)28)9-11(2)17(13)29-18(31)15-7-5-14(6-8-15)12(3)30/h5-10H,4H2,1-3H3,(H,29,31).
What are the key properties of 4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide?
4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide has a molecular weight of 449.37 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide is sourced from PubChem (CID 86666624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).