3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline

C9H7F6N — CID 64555020

IUPAC3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline
SMILESFc1cc(NCCC(F)(F)F)cc(F)c1F
InChIInChI=1S/C9H7F6N/c10-6-3-5(4-7(11)8(6)12)16-2-1-9(13,14)15/h3-4,16H,1-2H2
InChIKeyDGRICUBIVUJJCK-UHFFFAOYSA-N
MW243.15 g/mol
LogP3.47
Rot. Bonds3

About 3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline

3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline (PubChem CID 64555020) has the molecular formula C9H7F6N and a molecular weight of 243.15 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

Compound Name3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline
PubChem CID64555020
Molecular FormulaC9H7F6N
Molecular Weight243.15 g/mol
Exact Mass243.05
IUPAC Name3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline
SMILESFc1cc(NCCC(F)(F)F)cc(F)c1F
InChIInChI=1S/C9H7F6N/c10-6-3-5(4-7(11)8(6)12)16-2-1-9(13,14)15/h3-4,16H,1-2H2
InChIKeyDGRICUBIVUJJCK-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline?
The IUPAC name of 3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline (CID 64555020) is 3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline.
What is the SMILES notation for 3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline?
The canonical SMILES for 3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline is Fc1cc(NCCC(F)(F)F)cc(F)c1F.
What is the InChIKey of 3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline?
The InChIKey is DGRICUBIVUJJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6N/c10-6-3-5(4-7(11)8(6)12)16-2-1-9(13,14)15/h3-4,16H,1-2H2.
What are the key properties of 3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline?
3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline has a molecular weight of 243.15 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 64555020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).