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

C11H11FN2S — CID 28781033

IUPAC3-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCc1nc(CNc2cccc(F)c2)cs1
InChIInChI=1S/C11H11FN2S/c1-8-14-11(7-15-8)6-13-10-4-2-3-9(12)5-10/h2-5,7,13H,6H2,1H3
InChIKeyDLEOZWMXXCBXAT-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.20
Rot. Bonds3

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

3-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 28781033) has the molecular formula C11H11FN2S and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID28781033
Molecular FormulaC11H11FN2S
Molecular Weight222.29 g/mol
Exact Mass222.06
IUPAC Name3-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCc1nc(CNc2cccc(F)c2)cs1
InChIInChI=1S/C11H11FN2S/c1-8-14-11(7-15-8)6-13-10-4-2-3-9(12)5-10/h2-5,7,13H,6H2,1H3
InChIKeyDLEOZWMXXCBXAT-UHFFFAOYSA-N
XLogP3.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 3-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (CID 28781033) is 3-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is Cc1nc(CNc2cccc(F)c2)cs1.
What is the InChIKey of 3-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is DLEOZWMXXCBXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2S/c1-8-14-11(7-15-8)6-13-10-4-2-3-9(12)5-10/h2-5,7,13H,6H2,1H3.
What are the key properties of 3-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
3-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 222.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 28781033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).