2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline

C9H8BrClF3N — CID 80979318

IUPAC2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline
SMILESFC(F)(F)CCNc1ccc(Cl)cc1Br
InChIInChI=1S/C9H8BrClF3N/c10-7-5-6(11)1-2-8(7)15-4-3-9(12,13)14/h1-2,5,15H,3-4H2
InChIKeyIAEQWFPYOUBNEG-UHFFFAOYSA-N
MW302.52 g/mol
LogP4.47
Rot. Bonds3

About 2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline

2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline (PubChem CID 80979318) has the molecular formula C9H8BrClF3N and a molecular weight of 302.52 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline
PubChem CID80979318
Molecular FormulaC9H8BrClF3N
Molecular Weight302.52 g/mol
Exact Mass300.95
IUPAC Name2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline
SMILESFC(F)(F)CCNc1ccc(Cl)cc1Br
InChIInChI=1S/C9H8BrClF3N/c10-7-5-6(11)1-2-8(7)15-4-3-9(12,13)14/h1-2,5,15H,3-4H2
InChIKeyIAEQWFPYOUBNEG-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline?
The IUPAC name of 2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline (CID 80979318) is 2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline?
The canonical SMILES for 2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline is FC(F)(F)CCNc1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline?
The InChIKey is IAEQWFPYOUBNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF3N/c10-7-5-6(11)1-2-8(7)15-4-3-9(12,13)14/h1-2,5,15H,3-4H2.
What are the key properties of 2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline?
2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline has a molecular weight of 302.52 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 80979318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).