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

C17H22ClFO — CID 162647882

IUPAC(2R,4aR,7R,8aR)-2-(4-chlorophenyl)-4-fluoro-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(Cl)cc1)CC2(C)F
InChIInChI=1S/C17H22ClFO/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
InChIKeyVGBOOENMZWJELH-QJRZYCHDSA-N
MW296.81 g/mol
LogP5.33
Rot. Bonds1

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

(2R,4aR,7R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene (PubChem CID 162647882) has the molecular formula C17H22ClFO and a molecular weight of 296.81 g/mol. Its IUPAC name is (2R,4aR,7R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene.

Molecular Properties

Compound Name(2R,4aR,7R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene
PubChem CID162647882
Molecular FormulaC17H22ClFO
Molecular Weight296.81 g/mol
Exact Mass296.13
IUPAC Name(2R,4aR,7R,8aR)-2-(4-chlorophenyl)-4-fluoro-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(Cl)cc1)CC2(C)F
InChIInChI=1S/C17H22ClFO/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
InChIKeyVGBOOENMZWJELH-QJRZYCHDSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.81
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
The IUPAC name of (2R,4aR,7R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene (CID 162647882) is (2R,4aR,7R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene.
What is the SMILES notation for (2R,4aR,7R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
The canonical SMILES for (2R,4aR,7R,8aR)-2-(4-chlorophenyl)-4-fluoro-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(Cl)cc1)CC2(C)F.
What is the InChIKey of (2R,4aR,7R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
The InChIKey is VGBOOENMZWJELH-QJRZYCHDSA-N. The full InChI is InChI=1S/C17H22ClFO/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)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene?
(2R,4aR,7R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene has a molecular weight of 296.81 g/mol, XLogP of 5.33, 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)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromene is sourced from PubChem (CID 162647882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).