2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol

C12H15F2N3OS — CID 106172823

IUPAC2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol
SMILESCn1ccnc1C(NCC(F)(F)CO)c1cccs1
InChIInChI=1S/C12H15F2N3OS/c1-17-5-4-15-11(17)10(9-3-2-6-19-9)16-7-12(13,14)8-18/h2-6,10,16,18H,7-8H2,1H3
InChIKeyIAPULHYPVROPRH-UHFFFAOYSA-N
MW287.33 g/mol
LogP1.79
Rot. Bonds6

About 2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol

2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol (PubChem CID 106172823) has the molecular formula C12H15F2N3OS and a molecular weight of 287.33 g/mol. Its IUPAC name is 2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol
PubChem CID106172823
Molecular FormulaC12H15F2N3OS
Molecular Weight287.33 g/mol
Exact Mass287.09
IUPAC Name2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol
SMILESCn1ccnc1C(NCC(F)(F)CO)c1cccs1
InChIInChI=1S/C12H15F2N3OS/c1-17-5-4-15-11(17)10(9-3-2-6-19-9)16-7-12(13,14)8-18/h2-6,10,16,18H,7-8H2,1H3
InChIKeyIAPULHYPVROPRH-UHFFFAOYSA-N
XLogP1.79
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol (CID 106172823) is 2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol is Cn1ccnc1C(NCC(F)(F)CO)c1cccs1.
What is the InChIKey of 2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol?
The InChIKey is IAPULHYPVROPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3OS/c1-17-5-4-15-11(17)10(9-3-2-6-19-9)16-7-12(13,14)8-18/h2-6,10,16,18H,7-8H2,1H3.
What are the key properties of 2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol?
2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol has a molecular weight of 287.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]amino]propan-1-ol is sourced from PubChem (CID 106172823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).