[4-iodo-3-(trifluoromethyl)phenyl]methanamine

C8H7F3IN — CID 53414331

IUPAC[4-iodo-3-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(I)c(C(F)(F)F)c1
InChIInChI=1S/C8H7F3IN/c9-8(10,11)6-3-5(4-13)1-2-7(6)12/h1-3H,4,13H2
InChIKeyPVTHDSHNAIYLAF-UHFFFAOYSA-N
MW301.05 g/mol
LogP2.77
Rot. Bonds1

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

[4-iodo-3-(trifluoromethyl)phenyl]methanamine (PubChem CID 53414331) has the molecular formula C8H7F3IN and a molecular weight of 301.05 g/mol. Its IUPAC name is [4-iodo-3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-iodo-3-(trifluoromethyl)phenyl]methanamine
PubChem CID53414331
Molecular FormulaC8H7F3IN
Molecular Weight301.05 g/mol
Exact Mass300.96
IUPAC Name[4-iodo-3-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(I)c(C(F)(F)F)c1
InChIInChI=1S/C8H7F3IN/c9-8(10,11)6-3-5(4-13)1-2-7(6)12/h1-3H,4,13H2
InChIKeyPVTHDSHNAIYLAF-UHFFFAOYSA-N
XLogP2.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.05
LogP ≤ 52.77
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 [4-iodo-3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-iodo-3-(trifluoromethyl)phenyl]methanamine (CID 53414331) is [4-iodo-3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-iodo-3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-iodo-3-(trifluoromethyl)phenyl]methanamine is NCc1ccc(I)c(C(F)(F)F)c1.
What is the InChIKey of [4-iodo-3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is PVTHDSHNAIYLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3IN/c9-8(10,11)6-3-5(4-13)1-2-7(6)12/h1-3H,4,13H2.
What are the key properties of [4-iodo-3-(trifluoromethyl)phenyl]methanamine?
[4-iodo-3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 301.05 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-iodo-3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 53414331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).