2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one

C71H68BrF18N3O9 — CID 159978802

IUPAC2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one
SMILESCC(C)(C)OC(=O)NC1(c2cc(F)cc(F)c2F)CCCCC1=O.Fc1cc(F)c(F)c(Br)c1.NC1(c2cc(F)cc(F)c2F)CCCCC1=O.O=C1CCCCC1(c1cc(F)cc(F)c1F)[N+](=O)[O-].O=C1CCCCC1c1cc(F)cc(F)c1F.OC1CCCCC1c1cc(F)cc(F)c1F
InChIInChI=1S/C17H20F3NO3.C12H10F3NO3.C12H12F3NO.C12H13F3O.C12H11F3O.C6H2BrF3/c1-16(2,3)24-15(23)21-17(7-5-4-6-13(17)22)11-8-10(18)9-12(19)14(11)20;13-7-5-8(11(15)9(14)6-7)12(16(18)19)4-2-1-3-10(12)17;13-7-5-8(11(15)9(14)6-7)12(16)4-2-1-3-10(12)17;2*13-7-5-9(12(15)10(14)6-7)8-3-1-2-4-11(8)16;7-4-1-3(8)2-5(9)6(4)10/h8-9H,4-7H2,1-3H3,(H,21,23);5-6H,1-4H2;5-6H,1-4,16H2;5-6,8,11,16H,1-4H2;5-6,8H,1-4H2;1-2H
InChIKeyOFMOVSACDDYPKI-UHFFFAOYSA-N
MW1529.20 g/mol
LogP18.41
Rot. Bonds7

About 2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one

2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one (PubChem CID 159978802) has the molecular formula C71H68BrF18N3O9 and a molecular weight of 1529.20 g/mol. Its IUPAC name is 2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one
PubChem CID159978802
Molecular FormulaC71H68BrF18N3O9
Molecular Weight1529.20 g/mol
Exact Mass1527.39
IUPAC Name2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one
SMILESCC(C)(C)OC(=O)NC1(c2cc(F)cc(F)c2F)CCCCC1=O.Fc1cc(F)c(F)c(Br)c1.NC1(c2cc(F)cc(F)c2F)CCCCC1=O.O=C1CCCCC1(c1cc(F)cc(F)c1F)[N+](=O)[O-].O=C1CCCCC1c1cc(F)cc(F)c1F.OC1CCCCC1c1cc(F)cc(F)c1F
InChIInChI=1S/C17H20F3NO3.C12H10F3NO3.C12H12F3NO.C12H13F3O.C12H11F3O.C6H2BrF3/c1-16(2,3)24-15(23)21-17(7-5-4-6-13(17)22)11-8-10(18)9-12(19)14(11)20;13-7-5-8(11(15)9(14)6-7)12(16(18)19)4-2-1-3-10(12)17;13-7-5-8(11(15)9(14)6-7)12(16)4-2-1-3-10(12)17;2*13-7-5-9(12(15)10(14)6-7)8-3-1-2-4-11(8)16;7-4-1-3(8)2-5(9)6(4)10/h8-9H,4-7H2,1-3H3,(H,21,23);5-6H,1-4H2;5-6H,1-4,16H2;5-6,8,11,16H,1-4H2;5-6,8H,1-4H2;1-2H
InChIKeyOFMOVSACDDYPKI-UHFFFAOYSA-N
XLogP18.41
TPSA196.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001529.20
LogP ≤ 518.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one?
The IUPAC name of 2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one (CID 159978802) is 2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one.
What is the SMILES notation for 2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one?
The canonical SMILES for 2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one is CC(C)(C)OC(=O)NC1(c2cc(F)cc(F)c2F)CCCCC1=O.Fc1cc(F)c(F)c(Br)c1.NC1(c2cc(F)cc(F)c2F)CCCCC1=O.O=C1CCCCC1(c1cc(F)cc(F)c1F)[N+](=O)[O-].O=C1CCCCC1c1cc(F)cc(F)c1F.OC1CCCCC1c1cc(F)cc(F)c1F.
What is the InChIKey of 2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one?
The InChIKey is OFMOVSACDDYPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3.C12H10F3NO3.C12H12F3NO.C12H13F3O.C12H11F3O.C6H2BrF3/c1-16(2,3)24-15(23)21-17(7-5-4-6-13(17)22)11-8-10(18)9-12(19)14(11)20;13-7-5-8(11(15)9(14)6-7)12(16(18)19)4-2-1-3-10(12)17;13-7-5-8(11(15)9(14)6-7)12(16)4-2-1-3-10(12)17;2*13-7-5-9(12(15)10(14)6-7)8-3-1-2-4-11(8)16;7-4-1-3(8)2-5(9)6(4)10/h8-9H,4-7H2,1-3H3,(H,21,23);5-6H,1-4H2;5-6H,1-4,16H2;5-6,8,11,16H,1-4H2;5-6,8H,1-4H2;1-2H.
What are the key properties of 2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one?
2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one has a molecular weight of 1529.20 g/mol, XLogP of 18.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one is sourced from PubChem (CID 159978802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).