N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide

C11H16F3NO — CID 125180957

IUPACN-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H]1CC[C@H]2CCC[C@H]2C1)C(F)(F)F
InChIInChI=1S/C11H16F3NO/c12-11(13,14)10(16)15-9-5-4-7-2-1-3-8(7)6-9/h7-9H,1-6H2,(H,15,16)/t7-,8+,9-/m1/s1
InChIKeyKAJFARIPSYDZKV-HRDYMLBCSA-N
MW235.25 g/mol
LogP2.63
Rot. Bonds1

About N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide

N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 125180957) has the molecular formula C11H16F3NO and a molecular weight of 235.25 g/mol. Its IUPAC name is N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide
PubChem CID125180957
Molecular FormulaC11H16F3NO
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC NameN-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H]1CC[C@H]2CCC[C@H]2C1)C(F)(F)F
InChIInChI=1S/C11H16F3NO/c12-11(13,14)10(16)15-9-5-4-7-2-1-3-8(7)6-9/h7-9H,1-6H2,(H,15,16)/t7-,8+,9-/m1/s1
InChIKeyKAJFARIPSYDZKV-HRDYMLBCSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide (CID 125180957) is N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide is O=C(N[C@@H]1CC[C@H]2CCC[C@H]2C1)C(F)(F)F.
What is the InChIKey of N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is KAJFARIPSYDZKV-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H16F3NO/c12-11(13,14)10(16)15-9-5-4-7-2-1-3-8(7)6-9/h7-9H,1-6H2,(H,15,16)/t7-,8+,9-/m1/s1.
What are the key properties of N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide?
N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 235.25 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 125180957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).