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

C13H14ClFN2S — CID 102609539

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
SMILESCc1nc(CCNCc2ccc(Cl)cc2F)cs1
InChIInChI=1S/C13H14ClFN2S/c1-9-17-12(8-18-9)4-5-16-7-10-2-3-11(14)6-13(10)15/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyVLXZOKPOBGSLKV-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.58
Rot. Bonds5

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

N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine (PubChem CID 102609539) has the molecular formula C13H14ClFN2S and a molecular weight of 284.79 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
PubChem CID102609539
Molecular FormulaC13H14ClFN2S
Molecular Weight284.79 g/mol
Exact Mass284.06
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
SMILESCc1nc(CCNCc2ccc(Cl)cc2F)cs1
InChIInChI=1S/C13H14ClFN2S/c1-9-17-12(8-18-9)4-5-16-7-10-2-3-11(14)6-13(10)15/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyVLXZOKPOBGSLKV-UHFFFAOYSA-N
XLogP3.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.58
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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Related Compounds

N-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106045046
N-[(2-chlorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 113222746
N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 114140284
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline
CID 114850335
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106039505
5-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 106052573
1-(2-bromo-5-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 66158993
1-(2,4-dichlorophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103776206
4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline
CID 114850346
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114841353
[4-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]phenyl]methanol
CID 106044942
2,2-difluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 106045224

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine (CID 102609539) is N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine is Cc1nc(CCNCc2ccc(Cl)cc2F)cs1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The InChIKey is VLXZOKPOBGSLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2S/c1-9-17-12(8-18-9)4-5-16-7-10-2-3-11(14)6-13(10)15/h2-3,6,8,16H,4-5,7H2,1H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine has a molecular weight of 284.79 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 102609539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).