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

C8H7BrF3N — CID 21354511

IUPAC4-bromo-N-methyl-3-(trifluoromethyl)aniline
SMILESCNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H7BrF3N/c1-13-5-2-3-7(9)6(4-5)8(10,11)12/h2-4,13H,1H3
InChIKeyWSTZKPWXJMMCIK-UHFFFAOYSA-N
MW254.05 g/mol
LogP3.51
Rot. Bonds1

About 4-bromo-N-methyl-3-(trifluoromethyl)aniline

4-bromo-N-methyl-3-(trifluoromethyl)aniline (PubChem CID 21354511) has the molecular formula C8H7BrF3N and a molecular weight of 254.05 g/mol. Its IUPAC name is 4-bromo-N-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-methyl-3-(trifluoromethyl)aniline
PubChem CID21354511
Molecular FormulaC8H7BrF3N
Molecular Weight254.05 g/mol
Exact Mass252.97
IUPAC Name4-bromo-N-methyl-3-(trifluoromethyl)aniline
SMILESCNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H7BrF3N/c1-13-5-2-3-7(9)6(4-5)8(10,11)12/h2-4,13H,1H3
InChIKeyWSTZKPWXJMMCIK-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 4-bromo-N-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-methyl-3-(trifluoromethyl)aniline (CID 21354511) is 4-bromo-N-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-methyl-3-(trifluoromethyl)aniline is CNc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-methyl-3-(trifluoromethyl)aniline?
The InChIKey is WSTZKPWXJMMCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N/c1-13-5-2-3-7(9)6(4-5)8(10,11)12/h2-4,13H,1H3.
What are the key properties of 4-bromo-N-methyl-3-(trifluoromethyl)aniline?
4-bromo-N-methyl-3-(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 4-bromo-N-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 21354511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).