2-bromo-N-ethyl-4-(trifluoromethyl)aniline

C9H9BrF3N — CID 115511426

IUPAC2-bromo-N-ethyl-4-(trifluoromethyl)aniline
SMILESCCNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C9H9BrF3N/c1-2-14-8-4-3-6(5-7(8)10)9(11,12)13/h3-5,14H,2H2,1H3
InChIKeySJBNYLQRRNRVOI-UHFFFAOYSA-N
MW268.08 g/mol
LogP3.90
Rot. Bonds2

About 2-bromo-N-ethyl-4-(trifluoromethyl)aniline

2-bromo-N-ethyl-4-(trifluoromethyl)aniline (PubChem CID 115511426) has the molecular formula C9H9BrF3N and a molecular weight of 268.08 g/mol. Its IUPAC name is 2-bromo-N-ethyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-ethyl-4-(trifluoromethyl)aniline
PubChem CID115511426
Molecular FormulaC9H9BrF3N
Molecular Weight268.08 g/mol
Exact Mass266.99
IUPAC Name2-bromo-N-ethyl-4-(trifluoromethyl)aniline
SMILESCCNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C9H9BrF3N/c1-2-14-8-4-3-6(5-7(8)10)9(11,12)13/h3-5,14H,2H2,1H3
InChIKeySJBNYLQRRNRVOI-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-ethyl-4-(trifluoromethyl)aniline (CID 115511426) is 2-bromo-N-ethyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-ethyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-ethyl-4-(trifluoromethyl)aniline is CCNc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-ethyl-4-(trifluoromethyl)aniline?
The InChIKey is SJBNYLQRRNRVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N/c1-2-14-8-4-3-6(5-7(8)10)9(11,12)13/h3-5,14H,2H2,1H3.
What are the key properties of 2-bromo-N-ethyl-4-(trifluoromethyl)aniline?
2-bromo-N-ethyl-4-(trifluoromethyl)aniline has a molecular weight of 268.08 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115511426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).