1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine

C13H14F2N2S — CID 61338205

IUPAC1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCCCC(N)c1nc(-c2ccc(F)cc2F)cs1
InChIInChI=1S/C13H14F2N2S/c1-2-3-11(16)13-17-12(7-18-13)9-5-4-8(14)6-10(9)15/h4-7,11H,2-3,16H2,1H3
InChIKeyLWHMOAFDYXYCAY-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.89
Rot. Bonds4

About 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine

1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine (PubChem CID 61338205) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine
PubChem CID61338205
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCCCC(N)c1nc(-c2ccc(F)cc2F)cs1
InChIInChI=1S/C13H14F2N2S/c1-2-3-11(16)13-17-12(7-18-13)9-5-4-8(14)6-10(9)15/h4-7,11H,2-3,16H2,1H3
InChIKeyLWHMOAFDYXYCAY-UHFFFAOYSA-N
XLogP3.89
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The IUPAC name of 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine (CID 61338205) is 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine.
What is the SMILES notation for 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The canonical SMILES for 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine is CCCC(N)c1nc(-c2ccc(F)cc2F)cs1.
What is the InChIKey of 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The InChIKey is LWHMOAFDYXYCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c1-2-3-11(16)13-17-12(7-18-13)9-5-4-8(14)6-10(9)15/h4-7,11H,2-3,16H2,1H3.
What are the key properties of 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine?
1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine has a molecular weight of 268.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]butan-1-amine is sourced from PubChem (CID 61338205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).