3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol

C13H16BrF2NO — CID 104860425

IUPAC3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNC1CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H16BrF2NO/c14-11-3-1-10-6-12(4-2-9(10)5-11)17-7-13(15,16)8-18/h1,3,5,12,17-18H,2,4,6-8H2
InChIKeyLBNTVGVJHPKDPL-UHFFFAOYSA-N
MW320.18 g/mol
LogP2.52
Rot. Bonds4

About 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol

3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 104860425) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID104860425
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNC1CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H16BrF2NO/c14-11-3-1-10-6-12(4-2-9(10)5-11)17-7-13(15,16)8-18/h1,3,5,12,17-18H,2,4,6-8H2
InChIKeyLBNTVGVJHPKDPL-UHFFFAOYSA-N
XLogP2.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol (CID 104860425) is 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol is OCC(F)(F)CNC1CCc2cc(Br)ccc2C1.
What is the InChIKey of 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is LBNTVGVJHPKDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c14-11-3-1-10-6-12(4-2-9(10)5-11)17-7-13(15,16)8-18/h1,3,5,12,17-18H,2,4,6-8H2.
What are the key properties of 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol?
3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 320.18 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104860425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).