N-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide

C12H10F5NO2 — CID 22855167

IUPACN-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCc2c(F)cc(F)cc2[C@@H]1O)C(F)(F)F
InChIInChI=1S/C12H10F5NO2/c13-5-3-7-6(8(14)4-5)1-2-9(10(7)19)18-11(20)12(15,16)17/h3-4,9-10,19H,1-2H2,(H,18,20)/t9?,10-/m0/s1
InChIKeyDIVCCPPQRPOMCG-AXDSSHIGSA-N
MW295.21 g/mol
LogP1.99
Rot. Bonds1

About N-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide

N-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 22855167) has the molecular formula C12H10F5NO2 and a molecular weight of 295.21 g/mol. Its IUPAC name is N-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide
PubChem CID22855167
Molecular FormulaC12H10F5NO2
Molecular Weight295.21 g/mol
Exact Mass295.06
IUPAC NameN-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCc2c(F)cc(F)cc2[C@@H]1O)C(F)(F)F
InChIInChI=1S/C12H10F5NO2/c13-5-3-7-6(8(14)4-5)1-2-9(10(7)19)18-11(20)12(15,16)17/h3-4,9-10,19H,1-2H2,(H,18,20)/t9?,10-/m0/s1
InChIKeyDIVCCPPQRPOMCG-AXDSSHIGSA-N
XLogP1.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide (CID 22855167) is N-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide is O=C(NC1CCc2c(F)cc(F)cc2[C@@H]1O)C(F)(F)F.
What is the InChIKey of N-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is DIVCCPPQRPOMCG-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H10F5NO2/c13-5-3-7-6(8(14)4-5)1-2-9(10(7)19)18-11(20)12(15,16)17/h3-4,9-10,19H,1-2H2,(H,18,20)/t9?,10-/m0/s1.
What are the key properties of N-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide?
N-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 295.21 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5,7-difluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 22855167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).