[2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine

C9H9F3IN — CID 171018822

IUPAC[2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine
SMILESCc1cc(I)c(CN)c(C(F)(F)F)c1
InChIInChI=1S/C9H9F3IN/c1-5-2-7(9(10,11)12)6(4-14)8(13)3-5/h2-3H,4,14H2,1H3
InChIKeyLWPYEVUXUZVTMJ-UHFFFAOYSA-N
MW315.08 g/mol
LogP3.08
Rot. Bonds1

About [2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine

[2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine (PubChem CID 171018822) has the molecular formula C9H9F3IN and a molecular weight of 315.08 g/mol. Its IUPAC name is [2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine
PubChem CID171018822
Molecular FormulaC9H9F3IN
Molecular Weight315.08 g/mol
Exact Mass314.97
IUPAC Name[2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine
SMILESCc1cc(I)c(CN)c(C(F)(F)F)c1
InChIInChI=1S/C9H9F3IN/c1-5-2-7(9(10,11)12)6(4-14)8(13)3-5/h2-3H,4,14H2,1H3
InChIKeyLWPYEVUXUZVTMJ-UHFFFAOYSA-N
XLogP3.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.08
LogP ≤ 53.08
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 [2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine (CID 171018822) is [2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine is Cc1cc(I)c(CN)c(C(F)(F)F)c1.
What is the InChIKey of [2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine?
The InChIKey is LWPYEVUXUZVTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3IN/c1-5-2-7(9(10,11)12)6(4-14)8(13)3-5/h2-3H,4,14H2,1H3.
What are the key properties of [2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine?
[2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine has a molecular weight of 315.08 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-4-methyl-6-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 171018822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).