N-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine

C13H11ClF3IN2S — CID 106785285

IUPACN-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H11ClF3IN2S/c1-2-19-11(7-3-4-9(18)8(14)5-7)10-6-20-12(21-10)13(15,16)17/h3-6,11,19H,2H2,1H3
InChIKeyWLNMGJJZURMAEU-UHFFFAOYSA-N
MW446.66 g/mol
LogP5.12
Rot. Bonds4

About N-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine

N-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 106785285) has the molecular formula C13H11ClF3IN2S and a molecular weight of 446.66 g/mol. Its IUPAC name is N-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID106785285
Molecular FormulaC13H11ClF3IN2S
Molecular Weight446.66 g/mol
Exact Mass445.93
IUPAC NameN-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H11ClF3IN2S/c1-2-19-11(7-3-4-9(18)8(14)5-7)10-6-20-12(21-10)13(15,16)17/h3-6,11,19H,2H2,1H3
InChIKeyWLNMGJJZURMAEU-UHFFFAOYSA-N
XLogP5.12
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorothiophen-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106785064
N-[(3-fluoro-5-methylphenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106783572
1-(4-chloro-3-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 106786395
[(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]hydrazine
CID 106786791
N-[(2-fluoro-4-methylphenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106786434
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561723
N-[(3,5-dibromo-2-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106783665
N-[(2,3-dimethylphenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106786407
N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302706
N-ethyl-2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 106785865
N-[(2-bromofuran-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106859032
N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106786078

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine (CID 106785285) is N-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine is CCNC(c1ccc(I)c(Cl)c1)c1cnc(C(F)(F)F)s1.
What is the InChIKey of N-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is WLNMGJJZURMAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3IN2S/c1-2-19-11(7-3-4-9(18)8(14)5-7)10-6-20-12(21-10)13(15,16)17/h3-6,11,19H,2H2,1H3.
What are the key properties of N-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
N-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 446.66 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-iodophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 106785285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).