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

C16H22FNO — CID 51039271

IUPAC(4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESO[C@]12CCCC[C@@H]1CCC[C@H]2Nc1ccc(F)cc1
InChIInChI=1S/C16H22FNO/c17-13-7-9-14(10-8-13)18-15-6-3-5-12-4-1-2-11-16(12,15)19/h7-10,12,15,18-19H,1-6,11H2/t12-,15-,16-/m1/s1
InChIKeyHVDSOPBAZRASKA-DAXOMENPSA-N
MW263.36 g/mol
LogP3.71
Rot. Bonds2

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

(4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (PubChem CID 51039271) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is (4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.

Molecular Properties

Compound Name(4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
PubChem CID51039271
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name(4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESO[C@]12CCCC[C@@H]1CCC[C@H]2Nc1ccc(F)cc1
InChIInChI=1S/C16H22FNO/c17-13-7-9-14(10-8-13)18-15-6-3-5-12-4-1-2-11-16(12,15)19/h7-10,12,15,18-19H,1-6,11H2/t12-,15-,16-/m1/s1
InChIKeyHVDSOPBAZRASKA-DAXOMENPSA-N
XLogP3.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The IUPAC name of (4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (CID 51039271) is (4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.
What is the SMILES notation for (4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The canonical SMILES for (4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is O[C@]12CCCC[C@@H]1CCC[C@H]2Nc1ccc(F)cc1.
What is the InChIKey of (4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The InChIKey is HVDSOPBAZRASKA-DAXOMENPSA-N. The full InChI is InChI=1S/C16H22FNO/c17-13-7-9-14(10-8-13)18-15-6-3-5-12-4-1-2-11-16(12,15)19/h7-10,12,15,18-19H,1-6,11H2/t12-,15-,16-/m1/s1.
What are the key properties of (4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
(4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol has a molecular weight of 263.36 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is sourced from PubChem (CID 51039271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).