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

C9H6BrF6N — CID 59557088

IUPAC4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H6BrF6N/c10-5-1-2-7(17-4-8(11,12)13)6(3-5)9(14,15)16/h1-3,17H,4H2
InChIKeyIHXOOOQNGSTFLN-UHFFFAOYSA-N
MW322.05 g/mol
LogP4.44
Rot. Bonds2

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

4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline (PubChem CID 59557088) has the molecular formula C9H6BrF6N and a molecular weight of 322.05 g/mol. Its IUPAC name is 4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
PubChem CID59557088
Molecular FormulaC9H6BrF6N
Molecular Weight322.05 g/mol
Exact Mass320.96
IUPAC Name4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H6BrF6N/c10-5-1-2-7(17-4-8(11,12)13)6(3-5)9(14,15)16/h1-3,17H,4H2
InChIKeyIHXOOOQNGSTFLN-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.05
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline (CID 59557088) is 4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline is FC(F)(F)CNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline?
The InChIKey is IHXOOOQNGSTFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF6N/c10-5-1-2-7(17-4-8(11,12)13)6(3-5)9(14,15)16/h1-3,17H,4H2.
What are the key properties of 4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline has a molecular weight of 322.05 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 59557088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).