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

C12H12ClFN2S — CID 54883660

IUPAC3-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
SMILESCCc1ncc(CNc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C12H12ClFN2S/c1-2-12-16-7-9(17-12)6-15-8-3-4-11(14)10(13)5-8/h3-5,7,15H,2,6H2,1H3
InChIKeyDCPTYHNTHKHYKV-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.11
Rot. Bonds4

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

3-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline (PubChem CID 54883660) has the molecular formula C12H12ClFN2S and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
PubChem CID54883660
Molecular FormulaC12H12ClFN2S
Molecular Weight270.76 g/mol
Exact Mass270.04
IUPAC Name3-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
SMILESCCc1ncc(CNc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C12H12ClFN2S/c1-2-12-16-7-9(17-12)6-15-8-3-4-11(14)10(13)5-8/h3-5,7,15H,2,6H2,1H3
InChIKeyDCPTYHNTHKHYKV-UHFFFAOYSA-N
XLogP4.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline (CID 54883660) is 3-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline is CCc1ncc(CNc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 3-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline?
The InChIKey is DCPTYHNTHKHYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2S/c1-2-12-16-7-9(17-12)6-15-8-3-4-11(14)10(13)5-8/h3-5,7,15H,2,6H2,1H3.
What are the key properties of 3-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline?
3-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline has a molecular weight of 270.76 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 54883660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).