3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline

C14H17FN2OS — CID 99781820

IUPAC3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline
SMILESCc1ncc([C@H](C)Nc2cccc(OCCF)c2)s1
InChIInChI=1S/C14H17FN2OS/c1-10(14-9-16-11(2)19-14)17-12-4-3-5-13(8-12)18-7-6-15/h3-5,8-10,17H,6-7H2,1-2H3/t10-/m0/s1
InChIKeyCXIKDTAWESBIAQ-JTQLQIEISA-N
MW280.37 g/mol
LogP3.97
Rot. Bonds6

About 3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline

3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline (PubChem CID 99781820) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline
PubChem CID99781820
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline
SMILESCc1ncc([C@H](C)Nc2cccc(OCCF)c2)s1
InChIInChI=1S/C14H17FN2OS/c1-10(14-9-16-11(2)19-14)17-12-4-3-5-13(8-12)18-7-6-15/h3-5,8-10,17H,6-7H2,1-2H3/t10-/m0/s1
InChIKeyCXIKDTAWESBIAQ-JTQLQIEISA-N
XLogP3.97
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline?
The IUPAC name of 3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline (CID 99781820) is 3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline?
The canonical SMILES for 3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline is Cc1ncc([C@H](C)Nc2cccc(OCCF)c2)s1.
What is the InChIKey of 3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline?
The InChIKey is CXIKDTAWESBIAQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-10(14-9-16-11(2)19-14)17-12-4-3-5-13(8-12)18-7-6-15/h3-5,8-10,17H,6-7H2,1-2H3/t10-/m0/s1.
What are the key properties of 3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline?
3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline has a molecular weight of 280.37 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 99781820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).