4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline

C9H9F3IN — CID 166607276

IUPAC4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCc1cc(NCC(F)(F)F)ccc1I
InChIInChI=1S/C9H9F3IN/c1-6-4-7(2-3-8(6)13)14-5-9(10,11)12/h2-4,14H,5H2,1H3
InChIKeyOJRBRKVWCLHREY-UHFFFAOYSA-N
MW315.08 g/mol
LogP3.57
Rot. Bonds2

About 4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline

4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 166607276) has the molecular formula C9H9F3IN and a molecular weight of 315.08 g/mol. Its IUPAC name is 4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID166607276
Molecular FormulaC9H9F3IN
Molecular Weight315.08 g/mol
Exact Mass314.97
IUPAC Name4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCc1cc(NCC(F)(F)F)ccc1I
InChIInChI=1S/C9H9F3IN/c1-6-4-7(2-3-8(6)13)14-5-9(10,11)12/h2-4,14H,5H2,1H3
InChIKeyOJRBRKVWCLHREY-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.08
LogP ≤ 53.57
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-methyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline (CID 166607276) is 4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline is Cc1cc(NCC(F)(F)F)ccc1I.
What is the InChIKey of 4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is OJRBRKVWCLHREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3IN/c1-6-4-7(2-3-8(6)13)14-5-9(10,11)12/h2-4,14H,5H2,1H3.
What are the key properties of 4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 315.08 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 166607276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).