3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol

C11H14BrF2NOS — CID 114153790

IUPAC3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNC1CCCc2sc(Br)cc21
InChIInChI=1S/C11H14BrF2NOS/c12-10-4-7-8(2-1-3-9(7)17-10)15-5-11(13,14)6-16/h4,8,15-16H,1-3,5-6H2
InChIKeyGQJNPOYVZOIYGE-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.11
Rot. Bonds4

About 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol

3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 114153790) has the molecular formula C11H14BrF2NOS and a molecular weight of 326.21 g/mol. Its IUPAC name is 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID114153790
Molecular FormulaC11H14BrF2NOS
Molecular Weight326.21 g/mol
Exact Mass324.99
IUPAC Name3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNC1CCCc2sc(Br)cc21
InChIInChI=1S/C11H14BrF2NOS/c12-10-4-7-8(2-1-3-9(7)17-10)15-5-11(13,14)6-16/h4,8,15-16H,1-3,5-6H2
InChIKeyGQJNPOYVZOIYGE-UHFFFAOYSA-N
XLogP3.11
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol (CID 114153790) is 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol is OCC(F)(F)CNC1CCCc2sc(Br)cc21.
What is the InChIKey of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is GQJNPOYVZOIYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NOS/c12-10-4-7-8(2-1-3-9(7)17-10)15-5-11(13,14)6-16/h4,8,15-16H,1-3,5-6H2.
What are the key properties of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol?
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 326.21 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 114153790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).