3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline

C9H9BrF3N — CID 18543036

IUPAC3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline
SMILESCN(C)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C9H9BrF3N/c1-14(2)8-4-6(9(11,12)13)3-7(10)5-8/h3-5H,1-2H3
InChIKeyAYRFQLRYTJYNPA-UHFFFAOYSA-N
MW268.08 g/mol
LogP3.53
Rot. Bonds1

About 3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline

3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline (PubChem CID 18543036) has the molecular formula C9H9BrF3N and a molecular weight of 268.08 g/mol. Its IUPAC name is 3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline
PubChem CID18543036
Molecular FormulaC9H9BrF3N
Molecular Weight268.08 g/mol
Exact Mass266.99
IUPAC Name3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline
SMILESCN(C)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C9H9BrF3N/c1-14(2)8-4-6(9(11,12)13)3-7(10)5-8/h3-5H,1-2H3
InChIKeyAYRFQLRYTJYNPA-UHFFFAOYSA-N
XLogP3.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline (CID 18543036) is 3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline is CN(C)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline?
The InChIKey is AYRFQLRYTJYNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N/c1-14(2)8-4-6(9(11,12)13)3-7(10)5-8/h3-5H,1-2H3.
What are the key properties of 3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline?
3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline has a molecular weight of 268.08 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,N-dimethyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 18543036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).