2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline

C9H8F5N — CID 134441896

IUPAC2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline
SMILESNc1ccc(F)c(CCC(F)(F)F)c1F
InChIInChI=1S/C9H8F5N/c10-6-1-2-7(15)8(11)5(6)3-4-9(12,13)14/h1-2H,3-4,15H2
InChIKeyPGTPURXFVVFNCO-UHFFFAOYSA-N
MW225.16 g/mol
LogP3.04
Rot. Bonds2

About 2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline

2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline (PubChem CID 134441896) has the molecular formula C9H8F5N and a molecular weight of 225.16 g/mol. Its IUPAC name is 2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

Compound Name2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline
PubChem CID134441896
Molecular FormulaC9H8F5N
Molecular Weight225.16 g/mol
Exact Mass225.06
IUPAC Name2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline
SMILESNc1ccc(F)c(CCC(F)(F)F)c1F
InChIInChI=1S/C9H8F5N/c10-6-1-2-7(15)8(11)5(6)3-4-9(12,13)14/h1-2H,3-4,15H2
InChIKeyPGTPURXFVVFNCO-UHFFFAOYSA-N
XLogP3.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline?
The IUPAC name of 2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline (CID 134441896) is 2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline.
What is the SMILES notation for 2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline?
The canonical SMILES for 2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline is Nc1ccc(F)c(CCC(F)(F)F)c1F.
What is the InChIKey of 2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline?
The InChIKey is PGTPURXFVVFNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5N/c10-6-1-2-7(15)8(11)5(6)3-4-9(12,13)14/h1-2H,3-4,15H2.
What are the key properties of 2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline?
2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline has a molecular weight of 225.16 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 134441896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).