2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide

C18H17F3N2O4 — CID 7480376

IUPAC2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc2c(cc1O)OCO2
InChIInChI=1S/C18H17F3N2O4/c1-23(8-11-6-15-16(7-14(11)24)27-10-26-15)9-17(25)22-13-5-3-2-4-12(13)18(19,20)21/h2-7,24H,8-10H2,1H3,(H,22,25)
InChIKeyJTFCYZZCFFGZIN-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.21
Rot. Bonds5

About 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 7480376) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID7480376
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc2c(cc1O)OCO2
InChIInChI=1S/C18H17F3N2O4/c1-23(8-11-6-15-16(7-14(11)24)27-10-26-15)9-17(25)22-13-5-3-2-4-12(13)18(19,20)21/h2-7,24H,8-10H2,1H3,(H,22,25)
InChIKeyJTFCYZZCFFGZIN-UHFFFAOYSA-N
XLogP3.21
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromophenyl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26600898
2-[(2-hydroxynaphthalen-1-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4882542
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 27251961
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9197340
2-[(4-methoxyphenyl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4883947
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 4818793
methyl N-[2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]acetyl]carbamate
CID 9286444
2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-phenylphenyl)acetamide
CID 17427414
3-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-methylsulfanylphenyl)propanamide
CID 24589134
2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8924997
2-[methyl-[2-(N-methylanilino)-2-oxoethyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16566193

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 7480376) is 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide is CN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc2c(cc1O)OCO2.
What is the InChIKey of 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JTFCYZZCFFGZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-23(8-11-6-15-16(7-14(11)24)27-10-26-15)9-17(25)22-13-5-3-2-4-12(13)18(19,20)21/h2-7,24H,8-10H2,1H3,(H,22,25).
What are the key properties of 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 382.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 7480376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).