(1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine

C8H7Cl3IN — CID 68760299

IUPAC(1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine
SMILESC[C@](N)(I)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H7Cl3IN/c1-8(12,13)4-2-3-5(9)7(11)6(4)10/h2-3H,13H2,1H3/t8-/m1/s1
InChIKeyIITIXMPUZGHTOJ-MRVPVSSYSA-N
MW350.41 g/mol
LogP4.21
Rot. Bonds1

About (1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine

(1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine (PubChem CID 68760299) has the molecular formula C8H7Cl3IN and a molecular weight of 350.41 g/mol. Its IUPAC name is (1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine
PubChem CID68760299
Molecular FormulaC8H7Cl3IN
Molecular Weight350.41 g/mol
Exact Mass348.87
IUPAC Name(1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine
SMILESC[C@](N)(I)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H7Cl3IN/c1-8(12,13)4-2-3-5(9)7(11)6(4)10/h2-3H,13H2,1H3/t8-/m1/s1
InChIKeyIITIXMPUZGHTOJ-MRVPVSSYSA-N
XLogP4.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine?
The IUPAC name of (1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine (CID 68760299) is (1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine.
What is the SMILES notation for (1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine?
The canonical SMILES for (1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine is C[C@](N)(I)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of (1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine?
The InChIKey is IITIXMPUZGHTOJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H7Cl3IN/c1-8(12,13)4-2-3-5(9)7(11)6(4)10/h2-3H,13H2,1H3/t8-/m1/s1.
What are the key properties of (1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine?
(1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine has a molecular weight of 350.41 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-iodo-1-(2,3,4-trichlorophenyl)ethanamine is sourced from PubChem (CID 68760299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).