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

C13H12ClFN2S — CID 55181747

IUPACN-[[2-(4-chloro-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
SMILESFc1cc(Cl)ccc1-c1ncc(CNC2CC2)s1
InChIInChI=1S/C13H12ClFN2S/c14-8-1-4-11(12(15)5-8)13-17-7-10(18-13)6-16-9-2-3-9/h1,4-5,7,9,16H,2-3,6H2
InChIKeyIAIIRVLFJJBCSS-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.85
Rot. Bonds4

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

N-[[2-(4-chloro-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine (PubChem CID 55181747) has the molecular formula C13H12ClFN2S and a molecular weight of 282.77 g/mol. Its IUPAC name is N-[[2-(4-chloro-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(4-chloro-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
PubChem CID55181747
Molecular FormulaC13H12ClFN2S
Molecular Weight282.77 g/mol
Exact Mass282.04
IUPAC NameN-[[2-(4-chloro-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
SMILESFc1cc(Cl)ccc1-c1ncc(CNC2CC2)s1
InChIInChI=1S/C13H12ClFN2S/c14-8-1-4-11(12(15)5-8)13-17-7-10(18-13)6-16-9-2-3-9/h1,4-5,7,9,16H,2-3,6H2
InChIKeyIAIIRVLFJJBCSS-UHFFFAOYSA-N
XLogP3.85
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(4-chloro-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine (CID 55181747) is N-[[2-(4-chloro-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(4-chloro-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(4-chloro-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine is Fc1cc(Cl)ccc1-c1ncc(CNC2CC2)s1.
What is the InChIKey of N-[[2-(4-chloro-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
The InChIKey is IAIIRVLFJJBCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2S/c14-8-1-4-11(12(15)5-8)13-17-7-10(18-13)6-16-9-2-3-9/h1,4-5,7,9,16H,2-3,6H2.
What are the key properties of N-[[2-(4-chloro-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
N-[[2-(4-chloro-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine has a molecular weight of 282.77 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 55181747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).