1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine

C14H15Cl2FN2S — CID 103787112

IUPAC1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine
SMILESCCc1cnc(CNC(C)c2c(Cl)ccc(F)c2Cl)s1
InChIInChI=1S/C14H15Cl2FN2S/c1-3-9-6-19-12(20-9)7-18-8(2)13-10(15)4-5-11(17)14(13)16/h4-6,8,18H,3,7H2,1-2H3
InChIKeyNHSVMLARUQTBGD-UHFFFAOYSA-N
MW333.26 g/mol
LogP5.00
Rot. Bonds5

About 1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine

1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine (PubChem CID 103787112) has the molecular formula C14H15Cl2FN2S and a molecular weight of 333.26 g/mol. Its IUPAC name is 1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine
PubChem CID103787112
Molecular FormulaC14H15Cl2FN2S
Molecular Weight333.26 g/mol
Exact Mass332.03
IUPAC Name1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine
SMILESCCc1cnc(CNC(C)c2c(Cl)ccc(F)c2Cl)s1
InChIInChI=1S/C14H15Cl2FN2S/c1-3-9-6-19-12(20-9)7-18-8(2)13-10(15)4-5-11(17)14(13)16/h4-6,8,18H,3,7H2,1-2H3
InChIKeyNHSVMLARUQTBGD-UHFFFAOYSA-N
XLogP5.00
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.26
LogP ≤ 55.00
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 1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine?
The IUPAC name of 1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine (CID 103787112) is 1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine is CCc1cnc(CNC(C)c2c(Cl)ccc(F)c2Cl)s1.
What is the InChIKey of 1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine?
The InChIKey is NHSVMLARUQTBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2FN2S/c1-3-9-6-19-12(20-9)7-18-8(2)13-10(15)4-5-11(17)14(13)16/h4-6,8,18H,3,7H2,1-2H3.
What are the key properties of 1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine?
1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine has a molecular weight of 333.26 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 103787112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).