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

C13H14ClFN2OS — CID 81155173

IUPACN-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
SMILESCOCCNC(c1ccc(F)c(Cl)c1)c1nccs1
InChIInChI=1S/C13H14ClFN2OS/c1-18-6-4-16-12(13-17-5-7-19-13)9-2-3-11(15)10(14)8-9/h2-3,5,7-8,12,16H,4,6H2,1H3
InChIKeyWCQOMVZMEIMYSO-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.26
Rot. Bonds6

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

N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine (PubChem CID 81155173) has the molecular formula C13H14ClFN2OS and a molecular weight of 300.79 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
PubChem CID81155173
Molecular FormulaC13H14ClFN2OS
Molecular Weight300.79 g/mol
Exact Mass300.05
IUPAC NameN-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
SMILESCOCCNC(c1ccc(F)c(Cl)c1)c1nccs1
InChIInChI=1S/C13H14ClFN2OS/c1-18-6-4-16-12(13-17-5-7-19-13)9-2-3-11(15)10(14)8-9/h2-3,5,7-8,12,16H,4,6H2,1H3
InChIKeyWCQOMVZMEIMYSO-UHFFFAOYSA-N
XLogP3.26
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
CID 65101059
2-methoxy-N-[phenyl(1,3-thiazol-2-yl)methyl]ethanamine
CID 62071098
1-(3-chloro-4-fluorophenyl)-N-methyl-1-(1,3-thiazol-2-yl)methanamine
CID 81154688
N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 81154689
2-methoxy-N-[(4-propoxyphenyl)-(1,3-thiazol-2-yl)methyl]ethanamine
CID 62540693
N-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
CID 61332600
2-methoxy-N-[(3-methoxyphenyl)-(1,3-thiazol-2-yl)methyl]ethanamine
CID 62544424
N-[(2,3-difluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
CID 63669287
1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242017
N-[(5-chloro-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
CID 114859186
N-[(3,4-dichlorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
CID 62544919
N-[(3,5-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
CID 61332586

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine (CID 81155173) is N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine is COCCNC(c1ccc(F)c(Cl)c1)c1nccs1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
The InChIKey is WCQOMVZMEIMYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2OS/c1-18-6-4-16-12(13-17-5-7-19-13)9-2-3-11(15)10(14)8-9/h2-3,5,7-8,12,16H,4,6H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine has a molecular weight of 300.79 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 81155173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).