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

C12H12ClFN2S — CID 115280365

IUPAC3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline
SMILESCCc1nc(CNc2ccc(F)c(Cl)c2)cs1
InChIInChI=1S/C12H12ClFN2S/c1-2-12-16-9(7-17-12)6-15-8-3-4-11(14)10(13)5-8/h3-5,7,15H,2,6H2,1H3
InChIKeyKIXZFSDVRKSCDH-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.11
Rot. Bonds4

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

3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline (PubChem CID 115280365) 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-4-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline
PubChem CID115280365
Molecular FormulaC12H12ClFN2S
Molecular Weight270.76 g/mol
Exact Mass270.04
IUPAC Name3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline
SMILESCCc1nc(CNc2ccc(F)c(Cl)c2)cs1
InChIInChI=1S/C12H12ClFN2S/c1-2-12-16-9(7-17-12)6-15-8-3-4-11(14)10(13)5-8/h3-5,7,15H,2,6H2,1H3
InChIKeyKIXZFSDVRKSCDH-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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Related Compounds

4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-methoxyaniline
CID 107266062
3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 116699387
3-ethyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline
CID 60727503
2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline
CID 62070827
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107644497
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 60727721
1-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 55034636
3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 94280499
3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 961610
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline
CID 115694591
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methylpyrazol-4-amine
CID 78921412
N-(3-chloro-4-fluorophenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2-oxazole-3-carboxamide
CID 58349862

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline (CID 115280365) is 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline is CCc1nc(CNc2ccc(F)c(Cl)c2)cs1.
What is the InChIKey of 3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline?
The InChIKey is KIXZFSDVRKSCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2S/c1-2-12-16-9(7-17-12)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-4-yl)methyl]-4-fluoroaniline?
3-chloro-N-[(2-ethyl-1,3-thiazol-4-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-4-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 115280365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).