3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline

C9H9BrF3N — CID 20616112

IUPAC3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline
SMILESCNc1cc(Br)cc(CC(F)(F)F)c1
InChIInChI=1S/C9H9BrF3N/c1-14-8-3-6(2-7(10)4-8)5-9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyUXFNCGBTCXDXLB-UHFFFAOYSA-N
MW268.08 g/mol
LogP3.60
Rot. Bonds2

About 3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline

3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline (PubChem CID 20616112) has the molecular formula C9H9BrF3N and a molecular weight of 268.08 g/mol. Its IUPAC name is 3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline
PubChem CID20616112
Molecular FormulaC9H9BrF3N
Molecular Weight268.08 g/mol
Exact Mass266.99
IUPAC Name3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline
SMILESCNc1cc(Br)cc(CC(F)(F)F)c1
InChIInChI=1S/C9H9BrF3N/c1-14-8-3-6(2-7(10)4-8)5-9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyUXFNCGBTCXDXLB-UHFFFAOYSA-N
XLogP3.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline (CID 20616112) is 3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline is CNc1cc(Br)cc(CC(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline?
The InChIKey is UXFNCGBTCXDXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N/c1-14-8-3-6(2-7(10)4-8)5-9(11,12)13/h2-4,14H,5H2,1H3.
What are the key properties of 3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline?
3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline has a molecular weight of 268.08 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-5-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 20616112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).