3-(trifluoromethyl)aniline

C7H6F3N — CID 7375

IUPAC3-(trifluoromethyl)aniline
SMILESNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
InChIKeyVIUDTWATMPPKEL-UHFFFAOYSA-N
MW161.13 g/mol
LogP2.29
Rot. Bonds

About 3-(trifluoromethyl)aniline

3-(trifluoromethyl)aniline (PubChem CID 7375) has the molecular formula C7H6F3N and a molecular weight of 161.13 g/mol. Its IUPAC name is 3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(trifluoromethyl)aniline
PubChem CID7375
Molecular FormulaC7H6F3N
Molecular Weight161.13 g/mol
Exact Mass161.05
IUPAC Name3-(trifluoromethyl)aniline
SMILESNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
InChIKeyVIUDTWATMPPKEL-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 3-(trifluoromethyl)aniline?
The IUPAC name of 3-(trifluoromethyl)aniline (CID 7375) is 3-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(trifluoromethyl)aniline?
The canonical SMILES for 3-(trifluoromethyl)aniline is Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethyl)aniline?
The InChIKey is VIUDTWATMPPKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2.
What are the key properties of 3-(trifluoromethyl)aniline?
3-(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 3-(trifluoromethyl)aniline is sourced from PubChem (CID 7375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).