1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide

C42H71F3N2O3 — CID 10212247

IUPAC1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)c1ccc(C(=O)C(F)(F)F)c(C(=O)N(CCCCCCCC)CCCCCCCC)c1
InChIInChI=1S/C42H71F3N2O3/c1-5-9-13-17-21-25-31-46(32-26-22-18-14-10-6-2)40(49)36-29-30-37(39(48)42(43,44)45)38(35-36)41(50)47(33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4/h29-30,35H,5-28,31-34H2,1-4H3
InChIKeyBXZVBNFYBFDWKU-UHFFFAOYSA-N
MW709.04 g/mol
LogP12.76
Rot. Bonds31

About 1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide

1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide (PubChem CID 10212247) has the molecular formula C42H71F3N2O3 and a molecular weight of 709.04 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide
PubChem CID10212247
Molecular FormulaC42H71F3N2O3
Molecular Weight709.04 g/mol
Exact Mass708.54
IUPAC Name1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)c1ccc(C(=O)C(F)(F)F)c(C(=O)N(CCCCCCCC)CCCCCCCC)c1
InChIInChI=1S/C42H71F3N2O3/c1-5-9-13-17-21-25-31-46(32-26-22-18-14-10-6-2)40(49)36-29-30-37(39(48)42(43,44)45)38(35-36)41(50)47(33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4/h29-30,35H,5-28,31-34H2,1-4H3
InChIKeyBXZVBNFYBFDWKU-UHFFFAOYSA-N
XLogP12.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.04
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-didecyl-4-(trifluoromethyl)benzamide
CID 532962
3-fluoro-N,N-di(nonyl)benzamide
CID 533098
4-bromo-3-fluoro-N,N-dipentylbenzamide
CID 63524944
4-ethyl-N,N-dihexylbenzamide
CID 533235
4-amino-N,N-didodecylbenzamide
CID 5077826
2,3,4-trifluoro-N-heptyl-N-octylbenzamide
CID 533120
3-methyl-N,N-di(undecyl)benzamide
CID 533252
N-decyl-N-ethyl-3-(trifluoromethyl)benzamide
CID 91726464
N-butyl-N-decyl-4-ethylbenzamide
CID 91714679
3-N,3-N-didodecylbenzene-1,3-dicarboxamide
CID 70541618
4-(didodecylcarbamoyl)benzenesulfonyl fluoride
CID 126642663
3-amino-N,N-didecylbenzamide
CID 19389018

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide (CID 10212247) is 1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide is CCCCCCCCN(CCCCCCCC)C(=O)c1ccc(C(=O)C(F)(F)F)c(C(=O)N(CCCCCCCC)CCCCCCCC)c1.
What is the InChIKey of 1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide?
The InChIKey is BXZVBNFYBFDWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H71F3N2O3/c1-5-9-13-17-21-25-31-46(32-26-22-18-14-10-6-2)40(49)36-29-30-37(39(48)42(43,44)45)38(35-36)41(50)47(33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4/h29-30,35H,5-28,31-34H2,1-4H3.
What are the key properties of 1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide?
1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide has a molecular weight of 709.04 g/mol, XLogP of 12.76, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 10212247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).