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

C18H16ClFN2S — CID 144794947

IUPAC4-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline
SMILESCc1cc(Cc2csc(-c3ccc(F)c(Cl)c3)n2)c(C)cc1N
InChIInChI=1S/C18H16ClFN2S/c1-10-6-17(21)11(2)5-13(10)7-14-9-23-18(22-14)12-3-4-16(20)15(19)8-12/h3-6,8-9H,7,21H2,1-2H3
InChIKeyFAOXDGKATXERKN-UHFFFAOYSA-N
MW346.86 g/mol
LogP5.39
Rot. Bonds3

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

4-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline (PubChem CID 144794947) has the molecular formula C18H16ClFN2S and a molecular weight of 346.86 g/mol. Its IUPAC name is 4-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline.

Molecular Properties

Compound Name4-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline
PubChem CID144794947
Molecular FormulaC18H16ClFN2S
Molecular Weight346.86 g/mol
Exact Mass346.07
IUPAC Name4-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline
SMILESCc1cc(Cc2csc(-c3ccc(F)c(Cl)c3)n2)c(C)cc1N
InChIInChI=1S/C18H16ClFN2S/c1-10-6-17(21)11(2)5-13(10)7-14-9-23-18(22-14)12-3-4-16(20)15(19)8-12/h3-6,8-9H,7,21H2,1-2H3
InChIKeyFAOXDGKATXERKN-UHFFFAOYSA-N
XLogP5.39
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.86
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline?
The IUPAC name of 4-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline (CID 144794947) is 4-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline.
What is the SMILES notation for 4-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline?
The canonical SMILES for 4-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline is Cc1cc(Cc2csc(-c3ccc(F)c(Cl)c3)n2)c(C)cc1N.
What is the InChIKey of 4-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline?
The InChIKey is FAOXDGKATXERKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2S/c1-10-6-17(21)11(2)5-13(10)7-14-9-23-18(22-14)12-3-4-16(20)15(19)8-12/h3-6,8-9H,7,21H2,1-2H3.
What are the key properties of 4-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline?
4-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline has a molecular weight of 346.86 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylaniline is sourced from PubChem (CID 144794947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).