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

C13H14ClFN2S — CID 103786321

IUPAC1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
SMILESCc1cnc(CNC(C)c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C13H14ClFN2S/c1-8-6-17-13(18-8)7-16-9(2)10-3-4-12(15)11(14)5-10/h3-6,9,16H,7H2,1-2H3
InChIKeyNZYLPPVDBYVWOQ-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.09
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine (PubChem CID 103786321) has the molecular formula C13H14ClFN2S and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
PubChem CID103786321
Molecular FormulaC13H14ClFN2S
Molecular Weight284.79 g/mol
Exact Mass284.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
SMILESCc1cnc(CNC(C)c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C13H14ClFN2S/c1-8-6-17-13(18-8)7-16-9(2)10-3-4-12(15)11(14)5-10/h3-6,9,16H,7H2,1-2H3
InChIKeyNZYLPPVDBYVWOQ-UHFFFAOYSA-N
XLogP4.09
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.09
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-methyl-1,3-thiazol-2-yl)methyl]ethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine (CID 103786321) is 1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine is Cc1cnc(CNC(C)c2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine?
The InChIKey is NZYLPPVDBYVWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2S/c1-8-6-17-13(18-8)7-16-9(2)10-3-4-12(15)11(14)5-10/h3-6,9,16H,7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine?
1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine has a molecular weight of 284.79 g/mol, XLogP of 4.09, 4 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-methyl-1,3-thiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 103786321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).