3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol

C13H22F2N2OS — CID 104860456

IUPAC3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol
SMILESCc1nc(C(C)(C)C)sc1C(C)NCC(F)(F)CO
InChIInChI=1S/C13H22F2N2OS/c1-8(16-6-13(14,15)7-18)10-9(2)17-11(19-10)12(3,4)5/h8,16,18H,6-7H2,1-5H3
InChIKeyXWAXEHFIAQUPKV-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.03
Rot. Bonds5

About 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol

3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol (PubChem CID 104860456) has the molecular formula C13H22F2N2OS and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol
PubChem CID104860456
Molecular FormulaC13H22F2N2OS
Molecular Weight292.40 g/mol
Exact Mass292.14
IUPAC Name3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol
SMILESCc1nc(C(C)(C)C)sc1C(C)NCC(F)(F)CO
InChIInChI=1S/C13H22F2N2OS/c1-8(16-6-13(14,15)7-18)10-9(2)17-11(19-10)12(3,4)5/h8,16,18H,6-7H2,1-5H3
InChIKeyXWAXEHFIAQUPKV-UHFFFAOYSA-N
XLogP3.03
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol (CID 104860456) is 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol is Cc1nc(C(C)(C)C)sc1C(C)NCC(F)(F)CO.
What is the InChIKey of 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol?
The InChIKey is XWAXEHFIAQUPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2OS/c1-8(16-6-13(14,15)7-18)10-9(2)17-11(19-10)12(3,4)5/h8,16,18H,6-7H2,1-5H3.
What are the key properties of 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol?
3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol has a molecular weight of 292.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104860456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).