4-(trifluoromethyl)aniline

C7H6F3N — CID 9964

IUPAC4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
InChIKeyODGIMMLDVSWADK-UHFFFAOYSA-N
MW161.13 g/mol
LogP2.29
Rot. Bonds

About 4-(trifluoromethyl)aniline

4-(trifluoromethyl)aniline (PubChem CID 9964) has the molecular formula C7H6F3N and a molecular weight of 161.13 g/mol. Its IUPAC name is 4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(trifluoromethyl)aniline
PubChem CID9964
Molecular FormulaC7H6F3N
Molecular Weight161.13 g/mol
Exact Mass161.05
IUPAC Name4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
InChIKeyODGIMMLDVSWADK-UHFFFAOYSA-N
XLogP2.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 52.29
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 4-(trifluoromethyl)aniline?
The IUPAC name of 4-(trifluoromethyl)aniline (CID 9964) is 4-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(trifluoromethyl)aniline?
The canonical SMILES for 4-(trifluoromethyl)aniline is Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethyl)aniline?
The InChIKey is ODGIMMLDVSWADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2.
What are the key properties of 4-(trifluoromethyl)aniline?
4-(trifluoromethyl)aniline has a molecular weight of 161.13 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)aniline is sourced from PubChem (CID 9964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).