2-(2,2,2-trifluoroethyl)aniline

C8H8F3N — CID 21327126

IUPAC2-(2,2,2-trifluoroethyl)aniline
SMILESNc1ccccc1CC(F)(F)F
InChIInChI=1S/C8H8F3N/c9-8(10,11)5-6-3-1-2-4-7(6)12/h1-4H,5,12H2
InChIKeyOESMBUMMTXSJRB-UHFFFAOYSA-N
MW175.15 g/mol
LogP2.37
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)aniline

2-(2,2,2-trifluoroethyl)aniline (PubChem CID 21327126) has the molecular formula C8H8F3N and a molecular weight of 175.15 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)aniline
PubChem CID21327126
Molecular FormulaC8H8F3N
Molecular Weight175.15 g/mol
Exact Mass175.06
IUPAC Name2-(2,2,2-trifluoroethyl)aniline
SMILESNc1ccccc1CC(F)(F)F
InChIInChI=1S/C8H8F3N/c9-8(10,11)5-6-3-1-2-4-7(6)12/h1-4H,5,12H2
InChIKeyOESMBUMMTXSJRB-UHFFFAOYSA-N
XLogP2.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 52.37
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-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 2-(2,2,2-trifluoroethyl)aniline (CID 21327126) is 2-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)aniline is Nc1ccccc1CC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)aniline?
The InChIKey is OESMBUMMTXSJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N/c9-8(10,11)5-6-3-1-2-4-7(6)12/h1-4H,5,12H2.
What are the key properties of 2-(2,2,2-trifluoroethyl)aniline?
2-(2,2,2-trifluoroethyl)aniline has a molecular weight of 175.15 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 21327126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).