(3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol

C14H18FNO — CID 100876188

IUPAC(3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
SMILESO[C@]1(c2ccc(F)cc2)CCC[C@H]2CNC[C@H]21
InChIInChI=1S/C14H18FNO/c15-12-5-3-11(4-6-12)14(17)7-1-2-10-8-16-9-13(10)14/h3-6,10,13,16-17H,1-2,7-9H2/t10-,13+,14-/m0/s1
InChIKeyKADNKMBDWLQVRJ-GDLCADMTSA-N
MW235.30 g/mol
LogP2.03
Rot. Bonds1

About (3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol

(3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol (PubChem CID 100876188) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
PubChem CID100876188
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name(3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
SMILESO[C@]1(c2ccc(F)cc2)CCC[C@H]2CNC[C@H]21
InChIInChI=1S/C14H18FNO/c15-12-5-3-11(4-6-12)14(17)7-1-2-10-8-16-9-13(10)14/h3-6,10,13,16-17H,1-2,7-9H2/t10-,13+,14-/m0/s1
InChIKeyKADNKMBDWLQVRJ-GDLCADMTSA-N
XLogP2.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol with MolForge

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Related Compounds

(3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
CID 69119012
4-[2-(3-fluorophenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
CID 141069181
7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride
CID 146049546
(3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol
CID 15289539
(4aS,8aR)-6-(4-fluorophenyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 15331545
2-cyclohexyl-1-(3-fluorophenyl)cyclohexan-1-ol
CID 60794928
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 135106968
4-(4-chlorophenyl)-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol
CID 86736139
(1S,2S,15S)-2-phenylbicyclo[13.1.0]hexadecan-2-ol
CID 10567298
(1S,2S,12S)-2-phenylbicyclo[10.1.0]tridecan-2-ol
CID 10564133
1,4-bis(4-fluorophenyl)cyclohexane-1,4-diol
CID 10709619
cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol
CID 101158460

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The IUPAC name of (3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol (CID 100876188) is (3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol.
What is the SMILES notation for (3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The canonical SMILES for (3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol is O[C@]1(c2ccc(F)cc2)CCC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The InChIKey is KADNKMBDWLQVRJ-GDLCADMTSA-N. The full InChI is InChI=1S/C14H18FNO/c15-12-5-3-11(4-6-12)14(17)7-1-2-10-8-16-9-13(10)14/h3-6,10,13,16-17H,1-2,7-9H2/t10-,13+,14-/m0/s1.
What are the key properties of (3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
(3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol has a molecular weight of 235.30 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol is sourced from PubChem (CID 100876188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).