N-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide

C19H18F6N2O2 — CID 10454795

IUPACN-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide
SMILESCN(CC(=O)NCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H18F6N2O2/c1-27(12-16(28)26-11-13-5-3-2-4-6-13)15-9-7-14(8-10-15)17(29,18(20,21)22)19(23,24)25/h2-10,29H,11-12H2,1H3,(H,26,28)
InChIKeyYXMXWZQNGQKEPJ-UHFFFAOYSA-N
MW420.35 g/mol
LogP3.75
Rot. Bonds6

About N-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide

N-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide (PubChem CID 10454795) has the molecular formula C19H18F6N2O2 and a molecular weight of 420.35 g/mol. Its IUPAC name is N-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide
PubChem CID10454795
Molecular FormulaC19H18F6N2O2
Molecular Weight420.35 g/mol
Exact Mass420.13
IUPAC NameN-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide
SMILESCN(CC(=O)NCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H18F6N2O2/c1-27(12-16(28)26-11-13-5-3-2-4-6-13)15-9-7-14(8-10-15)17(29,18(20,21)22)19(23,24)25/h2-10,29H,11-12H2,1H3,(H,26,28)
InChIKeyYXMXWZQNGQKEPJ-UHFFFAOYSA-N
XLogP3.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide?
The IUPAC name of N-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide (CID 10454795) is N-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide?
The canonical SMILES for N-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide is CN(CC(=O)NCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide?
The InChIKey is YXMXWZQNGQKEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N2O2/c1-27(12-16(28)26-11-13-5-3-2-4-6-13)15-9-7-14(8-10-15)17(29,18(20,21)22)19(23,24)25/h2-10,29H,11-12H2,1H3,(H,26,28).
What are the key properties of N-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide?
N-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide has a molecular weight of 420.35 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methylanilino]acetamide is sourced from PubChem (CID 10454795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).