N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine

C11H9Cl2FN2S — CID 112731160

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine
SMILESCC(Nc1nccs1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C11H9Cl2FN2S/c1-6(16-11-15-4-5-17-11)9-7(12)2-3-8(14)10(9)13/h2-6H,1H3,(H,15,16)
InChIKeyRYDNQSXEPWSWGW-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.76
Rot. Bonds3

About N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine (PubChem CID 112731160) has the molecular formula C11H9Cl2FN2S and a molecular weight of 291.18 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine
PubChem CID112731160
Molecular FormulaC11H9Cl2FN2S
Molecular Weight291.18 g/mol
Exact Mass289.98
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine
SMILESCC(Nc1nccs1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C11H9Cl2FN2S/c1-6(16-11-15-4-5-17-11)9-7(12)2-3-8(14)10(9)13/h2-6H,1H3,(H,15,16)
InChIKeyRYDNQSXEPWSWGW-UHFFFAOYSA-N
XLogP4.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine (CID 112731160) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine is CC(Nc1nccs1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine?
The InChIKey is RYDNQSXEPWSWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FN2S/c1-6(16-11-15-4-5-17-11)9-7(12)2-3-8(14)10(9)13/h2-6H,1H3,(H,15,16).
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine has a molecular weight of 291.18 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 112731160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).