3-bromo-N-methyl-5-(trifluoromethyl)aniline

C8H7BrF3N — CID 23558975

IUPAC3-bromo-N-methyl-5-(trifluoromethyl)aniline
SMILESCNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C8H7BrF3N/c1-13-7-3-5(8(10,11)12)2-6(9)4-7/h2-4,13H,1H3
InChIKeyWSMOGZRZCKKEOS-UHFFFAOYSA-N
MW254.05 g/mol
LogP3.51
Rot. Bonds1

About 3-bromo-N-methyl-5-(trifluoromethyl)aniline

3-bromo-N-methyl-5-(trifluoromethyl)aniline (PubChem CID 23558975) has the molecular formula C8H7BrF3N and a molecular weight of 254.05 g/mol. Its IUPAC name is 3-bromo-N-methyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-methyl-5-(trifluoromethyl)aniline
PubChem CID23558975
Molecular FormulaC8H7BrF3N
Molecular Weight254.05 g/mol
Exact Mass252.97
IUPAC Name3-bromo-N-methyl-5-(trifluoromethyl)aniline
SMILESCNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C8H7BrF3N/c1-13-7-3-5(8(10,11)12)2-6(9)4-7/h2-4,13H,1H3
InChIKeyWSMOGZRZCKKEOS-UHFFFAOYSA-N
XLogP3.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.05
LogP ≤ 53.51
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-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-methyl-5-(trifluoromethyl)aniline (CID 23558975) is 3-bromo-N-methyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-methyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-methyl-5-(trifluoromethyl)aniline is CNc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-methyl-5-(trifluoromethyl)aniline?
The InChIKey is WSMOGZRZCKKEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N/c1-13-7-3-5(8(10,11)12)2-6(9)4-7/h2-4,13H,1H3.
What are the key properties of 3-bromo-N-methyl-5-(trifluoromethyl)aniline?
3-bromo-N-methyl-5-(trifluoromethyl)aniline has a molecular weight of 254.05 g/mol, XLogP of 3.51, 1 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-(trifluoromethyl)aniline is sourced from PubChem (CID 23558975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).