3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one

C19H22F3NO3 — CID 155797132

IUPAC3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one
SMILESO=C1OC(O[C@H]2CCCC[C@@H]2NCC2(C(F)(F)F)CC2)c2ccccc21
InChIInChI=1S/C19H22F3NO3/c20-19(21,22)18(9-10-18)11-23-14-7-3-4-8-15(14)25-17-13-6-2-1-5-12(13)16(24)26-17/h1-2,5-6,14-15,17,23H,3-4,7-11H2/t14-,15-,17?/m0/s1
InChIKeyUBNKNAPCPMSWAO-GIIGEWEBSA-N
MW369.38 g/mol
LogP4.12
Rot. Bonds5

About 3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one

3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one (PubChem CID 155797132) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is 3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one
PubChem CID155797132
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Name3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one
SMILESO=C1OC(O[C@H]2CCCC[C@@H]2NCC2(C(F)(F)F)CC2)c2ccccc21
InChIInChI=1S/C19H22F3NO3/c20-19(21,22)18(9-10-18)11-23-14-7-3-4-8-15(14)25-17-13-6-2-1-5-12(13)16(24)26-17/h1-2,5-6,14-15,17,23H,3-4,7-11H2/t14-,15-,17?/m0/s1
InChIKeyUBNKNAPCPMSWAO-GIIGEWEBSA-N
XLogP4.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one with MolForge

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Related Compounds

3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one
CID 159754527
ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane
CID 142374192
3-(2-methylpropoxy)-3H-2-benzofuran-1-one
CID 11367744
3-(trifluoromethyl)-3H-2-benzofuran-1-one
CID 12546977
3-(cyclooctylamino)-3H-2-benzofuran-1-one
CID 18876437
3-(2-chlorophenoxy)-3H-2-benzofuran-1-one
CID 10848954
3-[(1-ethyl-3,3-dimethylpiperidin-2-yl)methoxy]-3H-2-benzofuran-1-one
CID 175769786
3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one
CID 70876040
3-fluoro-3H-2-benzofuran-1-one
CID 10197780
3-(4-methylphenoxy)-3H-2-benzofuran-1-one
CID 10538000
N-cycloheptyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 42910502
1-[[[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 166225036

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one (CID 155797132) is 3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one is O=C1OC(O[C@H]2CCCC[C@@H]2NCC2(C(F)(F)F)CC2)c2ccccc21.
What is the InChIKey of 3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one?
The InChIKey is UBNKNAPCPMSWAO-GIIGEWEBSA-N. The full InChI is InChI=1S/C19H22F3NO3/c20-19(21,22)18(9-10-18)11-23-14-7-3-4-8-15(14)25-17-13-6-2-1-5-12(13)16(24)26-17/h1-2,5-6,14-15,17,23H,3-4,7-11H2/t14-,15-,17?/m0/s1.
What are the key properties of 3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one?
3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one has a molecular weight of 369.38 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 155797132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).