4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline

C11H8BrF8N — CID 58668738

IUPAC4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)CN(CC(F)(F)F)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H8BrF8N/c12-8-2-1-6(3-7(8)11(18,19)20)21(4-9(13)14)5-10(15,16)17/h1-3,9H,4-5H2
InChIKeyGEXTZUVLUKPUDZ-UHFFFAOYSA-N
MW386.08 g/mol
LogP5.10
Rot. Bonds4

About 4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline

4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline (PubChem CID 58668738) has the molecular formula C11H8BrF8N and a molecular weight of 386.08 g/mol. Its IUPAC name is 4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
PubChem CID58668738
Molecular FormulaC11H8BrF8N
Molecular Weight386.08 g/mol
Exact Mass384.97
IUPAC Name4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)CN(CC(F)(F)F)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H8BrF8N/c12-8-2-1-6(3-7(8)11(18,19)20)21(4-9(13)14)5-10(15,16)17/h1-3,9H,4-5H2
InChIKeyGEXTZUVLUKPUDZ-UHFFFAOYSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.08
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline (CID 58668738) is 4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline is FC(F)CN(CC(F)(F)F)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline?
The InChIKey is GEXTZUVLUKPUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF8N/c12-8-2-1-6(3-7(8)11(18,19)20)21(4-9(13)14)5-10(15,16)17/h1-3,9H,4-5H2.
What are the key properties of 4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline?
4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline has a molecular weight of 386.08 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-difluoroethyl)-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 58668738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).