N-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine

C12H12F2N2S — CID 55137235

IUPACN-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
SMILESFc1cccc(F)c1CNCCc1nccs1
InChIInChI=1S/C12H12F2N2S/c13-10-2-1-3-11(14)9(10)8-15-5-4-12-16-6-7-17-12/h1-3,6-7,15H,4-5,8H2
InChIKeyRLDGORQTHNIWBF-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.75
Rot. Bonds5

About N-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine

N-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine (PubChem CID 55137235) has the molecular formula C12H12F2N2S and a molecular weight of 254.31 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
PubChem CID55137235
Molecular FormulaC12H12F2N2S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC NameN-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
SMILESFc1cccc(F)c1CNCCc1nccs1
InChIInChI=1S/C12H12F2N2S/c13-10-2-1-3-11(14)9(10)8-15-5-4-12-16-6-7-17-12/h1-3,6-7,15H,4-5,8H2
InChIKeyRLDGORQTHNIWBF-UHFFFAOYSA-N
XLogP2.75
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine (CID 55137235) is N-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine is Fc1cccc(F)c1CNCCc1nccs1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is RLDGORQTHNIWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2S/c13-10-2-1-3-11(14)9(10)8-15-5-4-12-16-6-7-17-12/h1-3,6-7,15H,4-5,8H2.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
N-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 254.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 55137235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).