(2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene

C17H22F2O — CID 162663381

IUPAC(2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc(F)cc1)CC2(C)F
InChIInChI=1S/C17H22F2O/c1-11-3-8-14-15(9-11)20-16(10-17(14,2)19)12-4-6-13(18)7-5-12/h4-7,11,14-16H,3,8-10H2,1-2H3/t11-,14-,15-,16-,17?/m1/s1
InChIKeyITBZDIOTMXWSRT-QJRZYCHDSA-N
MW280.36 g/mol
LogP4.82
Rot. Bonds1

About (2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene

(2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene (PubChem CID 162663381) has the molecular formula C17H22F2O and a molecular weight of 280.36 g/mol. Its IUPAC name is (2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene.

Molecular Properties

Compound Name(2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene
PubChem CID162663381
Molecular FormulaC17H22F2O
Molecular Weight280.36 g/mol
Exact Mass280.16
IUPAC Name(2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc(F)cc1)CC2(C)F
InChIInChI=1S/C17H22F2O/c1-11-3-8-14-15(9-11)20-16(10-17(14,2)19)12-4-6-13(18)7-5-12/h4-7,11,14-16H,3,8-10H2,1-2H3/t11-,14-,15-,16-,17?/m1/s1
InChIKeyITBZDIOTMXWSRT-QJRZYCHDSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
The IUPAC name of (2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene (CID 162663381) is (2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene.
What is the SMILES notation for (2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
The canonical SMILES for (2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc(F)cc1)CC2(C)F.
What is the InChIKey of (2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
The InChIKey is ITBZDIOTMXWSRT-QJRZYCHDSA-N. The full InChI is InChI=1S/C17H22F2O/c1-11-3-8-14-15(9-11)20-16(10-17(14,2)19)12-4-6-13(18)7-5-12/h4-7,11,14-16H,3,8-10H2,1-2H3/t11-,14-,15-,16-,17?/m1/s1.
What are the key properties of (2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
(2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene has a molecular weight of 280.36 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7R,8aR)-4-fluoro-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene is sourced from PubChem (CID 162663381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).