(4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

C16H20F3NO — CID 52911608

IUPAC(4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESO[C@]12CCCC[C@@H]1CCCC2Nc1cc(F)cc(F)c1F
InChIInChI=1S/C16H20F3NO/c17-11-8-12(18)15(19)13(9-11)20-14-6-3-5-10-4-1-2-7-16(10,14)21/h8-10,14,20-21H,1-7H2/t10-,14?,16-/m1/s1
InChIKeyGPCNCONAXUITRY-FGOGKNADSA-N
MW299.34 g/mol
LogP3.99
Rot. Bonds2

About (4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

(4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (PubChem CID 52911608) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is (4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.

Molecular Properties

Compound Name(4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
PubChem CID52911608
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name(4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESO[C@]12CCCC[C@@H]1CCCC2Nc1cc(F)cc(F)c1F
InChIInChI=1S/C16H20F3NO/c17-11-8-12(18)15(19)13(9-11)20-14-6-3-5-10-4-1-2-7-16(10,14)21/h8-10,14,20-21H,1-7H2/t10-,14?,16-/m1/s1
InChIKeyGPCNCONAXUITRY-FGOGKNADSA-N
XLogP3.99
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The IUPAC name of (4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (CID 52911608) is (4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.
What is the SMILES notation for (4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The canonical SMILES for (4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is O[C@]12CCCC[C@@H]1CCCC2Nc1cc(F)cc(F)c1F.
What is the InChIKey of (4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The InChIKey is GPCNCONAXUITRY-FGOGKNADSA-N. The full InChI is InChI=1S/C16H20F3NO/c17-11-8-12(18)15(19)13(9-11)20-14-6-3-5-10-4-1-2-7-16(10,14)21/h8-10,14,20-21H,1-7H2/t10-,14?,16-/m1/s1.
What are the key properties of (4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
(4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol has a molecular weight of 299.34 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is sourced from PubChem (CID 52911608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).