[5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine

C8H6ClF3IN — CID 171020933

IUPAC[5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine
SMILESNCc1cc(Cl)cc(I)c1C(F)(F)F
InChIInChI=1S/C8H6ClF3IN/c9-5-1-4(3-14)7(6(13)2-5)8(10,11)12/h1-2H,3,14H2
InChIKeyYWZJYUCKURXKPR-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.42
Rot. Bonds1

About [5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine

[5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine (PubChem CID 171020933) has the molecular formula C8H6ClF3IN and a molecular weight of 335.49 g/mol. Its IUPAC name is [5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine
PubChem CID171020933
Molecular FormulaC8H6ClF3IN
Molecular Weight335.49 g/mol
Exact Mass334.92
IUPAC Name[5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine
SMILESNCc1cc(Cl)cc(I)c1C(F)(F)F
InChIInChI=1S/C8H6ClF3IN/c9-5-1-4(3-14)7(6(13)2-5)8(10,11)12/h1-2H,3,14H2
InChIKeyYWZJYUCKURXKPR-UHFFFAOYSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine (CID 171020933) is [5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine is NCc1cc(Cl)cc(I)c1C(F)(F)F.
What is the InChIKey of [5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is YWZJYUCKURXKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3IN/c9-5-1-4(3-14)7(6(13)2-5)8(10,11)12/h1-2H,3,14H2.
What are the key properties of [5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine?
[5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 335.49 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-iodo-2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 171020933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).