N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide

C18H11BrF3NO3 — CID 164678802

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide
SMILESC#Cc1ccccc1N(Cc1cc2c(cc1Br)OCO2)C(=O)C(F)(F)F
InChIInChI=1S/C18H11BrF3NO3/c1-2-11-5-3-4-6-14(11)23(17(24)18(20,21)22)9-12-7-15-16(8-13(12)19)26-10-25-15/h1,3-8H,9-10H2
InChIKeyCPDQFNNKKGDWLB-UHFFFAOYSA-N
MW426.19 g/mol
LogP4.25
Rot. Bonds3

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide (PubChem CID 164678802) has the molecular formula C18H11BrF3NO3 and a molecular weight of 426.19 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide
PubChem CID164678802
Molecular FormulaC18H11BrF3NO3
Molecular Weight426.19 g/mol
Exact Mass424.99
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide
SMILESC#Cc1ccccc1N(Cc1cc2c(cc1Br)OCO2)C(=O)C(F)(F)F
InChIInChI=1S/C18H11BrF3NO3/c1-2-11-5-3-4-6-14(11)23(17(24)18(20,21)22)9-12-7-15-16(8-13(12)19)26-10-25-15/h1,3-8H,9-10H2
InChIKeyCPDQFNNKKGDWLB-UHFFFAOYSA-N
XLogP4.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.19
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-Bromo-1,3-benzodioxol-5-yl)methyl]-4-(4-fluorophenyl)piperazine
CID 1266105
3-[(6-Bromo-1,3-benzodioxol-5-yl)methyl]-1,3-benzoxazol-2-one
CID 2992132
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one
CID 6616100
1-[(6-Bromo-1,3-benzodioxol-5-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 8105267
1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone
CID 164677120
N-[(2-bromo-4-methoxyphenyl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide
CID 176437927
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 4194181
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one
CID 4194182
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 4194184
2-(6-Bromo-2H-1,3-benzodioxol-5-YL)-3-(3-methylphenyl)-1,3-thiazolidin-4-one
CID 4194188
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline
CID 677470
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 4194186

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide (CID 164678802) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide is C#Cc1ccccc1N(Cc1cc2c(cc1Br)OCO2)C(=O)C(F)(F)F.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide?
The InChIKey is CPDQFNNKKGDWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF3NO3/c1-2-11-5-3-4-6-14(11)23(17(24)18(20,21)22)9-12-7-15-16(8-13(12)19)26-10-25-15/h1,3-8H,9-10H2.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide has a molecular weight of 426.19 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-ethynylphenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 164678802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).