N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide

C18H22F6N2O2 — CID 108524560

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide
SMILESCCCCN(CCCC)C(=O)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22F6N2O2/c1-3-5-7-26(8-6-4-2)16(28)15(27)25-14-10-12(17(19,20)21)9-13(11-14)18(22,23)24/h9-11H,3-8H2,1-2H3,(H,25,27)
InChIKeyAZSUWYDCOVHWBA-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.09
Rot. Bonds7

About N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide

N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide (PubChem CID 108524560) has the molecular formula C18H22F6N2O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide
PubChem CID108524560
Molecular FormulaC18H22F6N2O2
Molecular Weight412.37 g/mol
Exact Mass412.16
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide
SMILESCCCCN(CCCC)C(=O)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22F6N2O2/c1-3-5-7-26(8-6-4-2)16(28)15(27)25-14-10-12(17(19,20)21)9-13(11-14)18(22,23)24/h9-11H,3-8H2,1-2H3,(H,25,27)
InChIKeyAZSUWYDCOVHWBA-UHFFFAOYSA-N
XLogP5.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 127585442
N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide
CID 17385638
N-[3,5-bis(trifluoromethyl)phenyl]-N'-ethyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108527377
N'-butyl-N'-methyl-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108528580
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide
CID 108522216
N'-butyl-N-(4-iodophenyl)-N'-propyloxamide
CID 108521621
N'-butyl-N-(3-methylphenyl)-N'-propyloxamide
CID 108515660
N',N'-bis(2-hydroxyethyl)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 108501333
N'-butyl-N-[4-(diethylamino)phenyl]-N'-propyloxamide
CID 108521591
N-(4-bromophenyl)-N',N'-dioctyloxamide
CID 163361775
N'-butyl-N-(4-cyanophenyl)-N'-propyloxamide
CID 108519413
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide (CID 108524560) is N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide is CCCCN(CCCC)C(=O)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide?
The InChIKey is AZSUWYDCOVHWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6N2O2/c1-3-5-7-26(8-6-4-2)16(28)15(27)25-14-10-12(17(19,20)21)9-13(11-14)18(22,23)24/h9-11H,3-8H2,1-2H3,(H,25,27).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide has a molecular weight of 412.37 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide is sourced from PubChem (CID 108524560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).