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

C9H8BrClF3N — CID 64555218

IUPAC5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)aniline
SMILESFC(F)(F)CCNc1cc(Br)ccc1Cl
InChIInChI=1S/C9H8BrClF3N/c10-6-1-2-7(11)8(5-6)15-4-3-9(12,13)14/h1-2,5,15H,3-4H2
InChIKeySVJOVUUAPQRFEB-UHFFFAOYSA-N
MW302.52 g/mol
LogP4.47
Rot. Bonds3

About 5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)aniline

5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)aniline (PubChem CID 64555218) has the molecular formula C9H8BrClF3N and a molecular weight of 302.52 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)aniline
PubChem CID64555218
Molecular FormulaC9H8BrClF3N
Molecular Weight302.52 g/mol
Exact Mass300.95
IUPAC Name5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)aniline
SMILESFC(F)(F)CCNc1cc(Br)ccc1Cl
InChIInChI=1S/C9H8BrClF3N/c10-6-1-2-7(11)8(5-6)15-4-3-9(12,13)14/h1-2,5,15H,3-4H2
InChIKeySVJOVUUAPQRFEB-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 5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)aniline?
The IUPAC name of 5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)aniline (CID 64555218) is 5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)aniline.
What is the SMILES notation for 5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)aniline?
The canonical SMILES for 5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)aniline is FC(F)(F)CCNc1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)aniline?
The InChIKey is SVJOVUUAPQRFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF3N/c10-6-1-2-7(11)8(5-6)15-4-3-9(12,13)14/h1-2,5,15H,3-4H2.
What are the key properties of 5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)aniline?
5-bromo-2-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 5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 64555218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).