[2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine

C9H6F6IN — CID 134638419

IUPAC[2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(C(F)(F)F)c(C(F)(F)F)c1I
InChIInChI=1S/C9H6F6IN/c10-8(11,12)5-2-1-4(3-17)7(16)6(5)9(13,14)15/h1-2H,3,17H2
InChIKeyVIXUVPHKKOEJJP-UHFFFAOYSA-N
MW369.05 g/mol
LogP3.79
Rot. Bonds1

About [2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine

[2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine (PubChem CID 134638419) has the molecular formula C9H6F6IN and a molecular weight of 369.05 g/mol. Its IUPAC name is [2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine
PubChem CID134638419
Molecular FormulaC9H6F6IN
Molecular Weight369.05 g/mol
Exact Mass368.94
IUPAC Name[2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(C(F)(F)F)c(C(F)(F)F)c1I
InChIInChI=1S/C9H6F6IN/c10-8(11,12)5-2-1-4(3-17)7(16)6(5)9(13,14)15/h1-2H,3,17H2
InChIKeyVIXUVPHKKOEJJP-UHFFFAOYSA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.05
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine 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 [2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine (CID 134638419) is [2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine is NCc1ccc(C(F)(F)F)c(C(F)(F)F)c1I.
What is the InChIKey of [2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine?
The InChIKey is VIXUVPHKKOEJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6IN/c10-8(11,12)5-2-1-4(3-17)7(16)6(5)9(13,14)15/h1-2H,3,17H2.
What are the key properties of [2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine?
[2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine has a molecular weight of 369.05 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-3,4-bis(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 134638419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).