3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline

C12H14BrF3N2 — CID 102813794

IUPAC3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline
SMILESNCc1cc(Br)cc(N(CC(F)(F)F)C2CC2)c1
InChIInChI=1S/C12H14BrF3N2/c13-9-3-8(6-17)4-11(5-9)18(10-1-2-10)7-12(14,15)16/h3-5,10H,1-2,6-7,17H2
InChIKeyNJLGWGJWMKJMQF-UHFFFAOYSA-N
MW323.16 g/mol
LogP3.44
Rot. Bonds4

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

3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 102813794) has the molecular formula C12H14BrF3N2 and a molecular weight of 323.16 g/mol. Its IUPAC name is 3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID102813794
Molecular FormulaC12H14BrF3N2
Molecular Weight323.16 g/mol
Exact Mass322.03
IUPAC Name3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline
SMILESNCc1cc(Br)cc(N(CC(F)(F)F)C2CC2)c1
InChIInChI=1S/C12H14BrF3N2/c13-9-3-8(6-17)4-11(5-9)18(10-1-2-10)7-12(14,15)16/h3-5,10H,1-2,6-7,17H2
InChIKeyNJLGWGJWMKJMQF-UHFFFAOYSA-N
XLogP3.44
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline (CID 102813794) is 3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline is NCc1cc(Br)cc(N(CC(F)(F)F)C2CC2)c1.
What is the InChIKey of 3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is NJLGWGJWMKJMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2/c13-9-3-8(6-17)4-11(5-9)18(10-1-2-10)7-12(14,15)16/h3-5,10H,1-2,6-7,17H2.
What are the key properties of 3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline?
3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 323.16 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 102813794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).