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

C12H12ClFN2S — CID 94280499

IUPAC3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
SMILESCc1csc(CCNc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H12ClFN2S/c1-8-7-17-12(16-8)4-5-15-9-2-3-11(14)10(13)6-9/h2-3,6-7,15H,4-5H2,1H3
InChIKeyURSPLVQFQDBVBQ-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.90
Rot. Bonds4

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

3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline (PubChem CID 94280499) has the molecular formula C12H12ClFN2S and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
PubChem CID94280499
Molecular FormulaC12H12ClFN2S
Molecular Weight270.76 g/mol
Exact Mass270.04
IUPAC Name3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
SMILESCc1csc(CCNc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H12ClFN2S/c1-8-7-17-12(16-8)4-5-15-9-2-3-11(14)10(13)6-9/h2-3,6-7,15H,4-5H2,1H3
InChIKeyURSPLVQFQDBVBQ-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyridin-4-amine
CID 103756472
5-chloro-2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82122899
3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline
CID 115280365
3,5-dichloro-2-N-ethyl-6-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyridine-2,6-diamine
CID 102758195
3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 115688112
1-(3,4-difluorophenyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]ethanamine
CID 63238824
2,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82118529
5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500321
3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
CID 63669990
2,5-dichloro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidin-4-amine
CID 79632210
1-(3-chloro-4-fluorophenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 103039345
6-chloro-2-methylsulfanyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidin-4-amine
CID 80547131

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline (CID 94280499) is 3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline is Cc1csc(CCNc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline?
The InChIKey is URSPLVQFQDBVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2S/c1-8-7-17-12(16-8)4-5-15-9-2-3-11(14)10(13)6-9/h2-3,6-7,15H,4-5H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline?
3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline has a molecular weight of 270.76 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 94280499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).