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

C14H16ClFN2S — CID 103787094

IUPAC1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine
SMILESCCc1cnc(CNC(C)c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C14H16ClFN2S/c1-3-11-7-18-14(19-11)8-17-9(2)10-4-5-13(16)12(15)6-10/h4-7,9,17H,3,8H2,1-2H3
InChIKeyQPDMGJGXZMUETE-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.35
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine (PubChem CID 103787094) has the molecular formula C14H16ClFN2S and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine
PubChem CID103787094
Molecular FormulaC14H16ClFN2S
Molecular Weight298.81 g/mol
Exact Mass298.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine
SMILESCCc1cnc(CNC(C)c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C14H16ClFN2S/c1-3-11-7-18-14(19-11)8-17-9(2)10-4-5-13(16)12(15)6-10/h4-7,9,17H,3,8H2,1-2H3
InChIKeyQPDMGJGXZMUETE-UHFFFAOYSA-N
XLogP4.35
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine (CID 103787094) is 1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine is CCc1cnc(CNC(C)c2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine?
The InChIKey is QPDMGJGXZMUETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2S/c1-3-11-7-18-14(19-11)8-17-9(2)10-4-5-13(16)12(15)6-10/h4-7,9,17H,3,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine?
1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine has a molecular weight of 298.81 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 103787094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).