3,5-bis(trifluoromethyl)aniline

C8H5F6N — CID 9480

IUPAC3,5-bis(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2
InChIKeyCDIDGWDGQGVCIB-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.31
Rot. Bonds

About 3,5-bis(trifluoromethyl)aniline

3,5-bis(trifluoromethyl)aniline (PubChem CID 9480) has the molecular formula C8H5F6N and a molecular weight of 229.12 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)aniline
PubChem CID9480
Molecular FormulaC8H5F6N
Molecular Weight229.12 g/mol
Exact Mass229.03
IUPAC Name3,5-bis(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2
InChIKeyCDIDGWDGQGVCIB-UHFFFAOYSA-N
XLogP3.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.31
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 3,5-bis(trifluoromethyl)aniline?
The IUPAC name of 3,5-bis(trifluoromethyl)aniline (CID 9480) is 3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for 3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for 3,5-bis(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethyl)aniline?
The InChIKey is CDIDGWDGQGVCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2.
What are the key properties of 3,5-bis(trifluoromethyl)aniline?
3,5-bis(trifluoromethyl)aniline has a molecular weight of 229.12 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 9480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).