(2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one

C71H83F11N4O11 — CID 158308361

IUPAC(2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one
SMILESC[C@@]1(c2cccc(OC(F)(F)F)c2F)CCC[C@@H](O)C1=O.Cc1cccc(C2(N)CCCCC2=O)c1F.Cc1cccc([C@]2(N)CCCCC2=O)c1F.Cc1cccc([C@]2(NC(=O)OC(C)(C)C)CCCCC2=O)c1F.N[C@@]1(c2cccc(OC(F)(F)F)c2F)CCC[C@@H](O)C1=O
InChIInChI=1S/C18H24FNO3.C14H14F4O3.C13H13F4NO3.2C13H16FNO/c1-12-8-7-9-13(15(12)19)18(11-6-5-10-14(18)21)20-16(22)23-17(2,3)4;1-13(7-3-5-9(19)12(13)20)8-4-2-6-10(11(8)15)21-14(16,17)18;14-10-7(3-1-5-9(10)21-13(15,16)17)12(18)6-2-4-8(19)11(12)20;2*1-9-5-4-6-10(12(9)14)13(15)8-3-2-7-11(13)16/h7-9H,5-6,10-11H2,1-4H3,(H,20,22);2,4,6,9,19H,3,5,7H2,1H3;1,3,5,8,19H,2,4,6,18H2;2*4-6H,2-3,7-8,15H2,1H3/t18-;9-,13+;8-,12-;13-;/m1111./s1
InChIKeyGNJJQBJTNBKGQM-RGDKWPTESA-N
MW1377.44 g/mol
LogP13.95
Rot. Bonds8

About (2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one

(2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one (PubChem CID 158308361) has the molecular formula C71H83F11N4O11 and a molecular weight of 1377.44 g/mol. Its IUPAC name is (2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one
PubChem CID158308361
Molecular FormulaC71H83F11N4O11
Molecular Weight1377.44 g/mol
Exact Mass1376.59
IUPAC Name(2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one
SMILESC[C@@]1(c2cccc(OC(F)(F)F)c2F)CCC[C@@H](O)C1=O.Cc1cccc(C2(N)CCCCC2=O)c1F.Cc1cccc([C@]2(N)CCCCC2=O)c1F.Cc1cccc([C@]2(NC(=O)OC(C)(C)C)CCCCC2=O)c1F.N[C@@]1(c2cccc(OC(F)(F)F)c2F)CCC[C@@H](O)C1=O
InChIInChI=1S/C18H24FNO3.C14H14F4O3.C13H13F4NO3.2C13H16FNO/c1-12-8-7-9-13(15(12)19)18(11-6-5-10-14(18)21)20-16(22)23-17(2,3)4;1-13(7-3-5-9(19)12(13)20)8-4-2-6-10(11(8)15)21-14(16,17)18;14-10-7(3-1-5-9(10)21-13(15,16)17)12(18)6-2-4-8(19)11(12)20;2*1-9-5-4-6-10(12(9)14)13(15)8-3-2-7-11(13)16/h7-9H,5-6,10-11H2,1-4H3,(H,20,22);2,4,6,9,19H,3,5,7H2,1H3;1,3,5,8,19H,2,4,6,18H2;2*4-6H,2-3,7-8,15H2,1H3/t18-;9-,13+;8-,12-;13-;/m1111./s1
InChIKeyGNJJQBJTNBKGQM-RGDKWPTESA-N
XLogP13.95
TPSA260.66 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001377.44
LogP ≤ 513.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one?
The IUPAC name of (2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one (CID 158308361) is (2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one.
What is the SMILES notation for (2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one?
The canonical SMILES for (2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one is C[C@@]1(c2cccc(OC(F)(F)F)c2F)CCC[C@@H](O)C1=O.Cc1cccc(C2(N)CCCCC2=O)c1F.Cc1cccc([C@]2(N)CCCCC2=O)c1F.Cc1cccc([C@]2(NC(=O)OC(C)(C)C)CCCCC2=O)c1F.N[C@@]1(c2cccc(OC(F)(F)F)c2F)CCC[C@@H](O)C1=O.
What is the InChIKey of (2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one?
The InChIKey is GNJJQBJTNBKGQM-RGDKWPTESA-N. The full InChI is InChI=1S/C18H24FNO3.C14H14F4O3.C13H13F4NO3.2C13H16FNO/c1-12-8-7-9-13(15(12)19)18(11-6-5-10-14(18)21)20-16(22)23-17(2,3)4;1-13(7-3-5-9(19)12(13)20)8-4-2-6-10(11(8)15)21-14(16,17)18;14-10-7(3-1-5-9(10)21-13(15,16)17)12(18)6-2-4-8(19)11(12)20;2*1-9-5-4-6-10(12(9)14)13(15)8-3-2-7-11(13)16/h7-9H,5-6,10-11H2,1-4H3,(H,20,22);2,4,6,9,19H,3,5,7H2,1H3;1,3,5,8,19H,2,4,6,18H2;2*4-6H,2-3,7-8,15H2,1H3/t18-;9-,13+;8-,12-;13-;/m1111./s1.
What are the key properties of (2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one?
(2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one has a molecular weight of 1377.44 g/mol, XLogP of 13.95, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one is sourced from PubChem (CID 158308361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).