2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine

C15H19F2NOS — CID 75502682

IUPAC2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine
SMILESFc1ccc(C2OCCC2NC2CCCSC2)cc1F
InChIInChI=1S/C15H19F2NOS/c16-12-4-3-10(8-13(12)17)15-14(5-6-19-15)18-11-2-1-7-20-9-11/h3-4,8,11,14-15,18H,1-2,5-7,9H2
InChIKeyWFIOYOKVOVTRIX-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.28
Rot. Bonds3

About 2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine

2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine (PubChem CID 75502682) has the molecular formula C15H19F2NOS and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine
PubChem CID75502682
Molecular FormulaC15H19F2NOS
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine
SMILESFc1ccc(C2OCCC2NC2CCCSC2)cc1F
InChIInChI=1S/C15H19F2NOS/c16-12-4-3-10(8-13(12)17)15-14(5-6-19-15)18-11-2-1-7-20-9-11/h3-4,8,11,14-15,18H,1-2,5-7,9H2
InChIKeyWFIOYOKVOVTRIX-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine?
The IUPAC name of 2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine (CID 75502682) is 2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine is Fc1ccc(C2OCCC2NC2CCCSC2)cc1F.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine?
The InChIKey is WFIOYOKVOVTRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NOS/c16-12-4-3-10(8-13(12)17)15-14(5-6-19-15)18-11-2-1-7-20-9-11/h3-4,8,11,14-15,18H,1-2,5-7,9H2.
What are the key properties of 2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine?
2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine has a molecular weight of 299.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-(thian-3-yl)oxolan-3-amine is sourced from PubChem (CID 75502682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).