[3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate

C20H17F4NO4 — CID 175078926

IUPAC[3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate
SMILESNC1(c2cccc(OC(F)(F)F)c2F)CCCC(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C20H17F4NO4/c21-16-13(8-4-9-14(16)29-20(22,23)24)19(25)11-5-10-15(17(19)26)28-18(27)12-6-2-1-3-7-12/h1-4,6-9,15H,5,10-11,25H2
InChIKeyFCPSLGZSCDVSRK-UHFFFAOYSA-N
MW411.35 g/mol
LogP3.86
Rot. Bonds4

About [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate

[3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate (PubChem CID 175078926) has the molecular formula C20H17F4NO4 and a molecular weight of 411.35 g/mol. Its IUPAC name is [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate.

Molecular Properties

Compound Name[3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate
PubChem CID175078926
Molecular FormulaC20H17F4NO4
Molecular Weight411.35 g/mol
Exact Mass411.11
IUPAC Name[3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate
SMILESNC1(c2cccc(OC(F)(F)F)c2F)CCCC(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C20H17F4NO4/c21-16-13(8-4-9-14(16)29-20(22,23)24)19(25)11-5-10-15(17(19)26)28-18(27)12-6-2-1-3-7-12/h1-4,6-9,15H,5,10-11,25H2
InChIKeyFCPSLGZSCDVSRK-UHFFFAOYSA-N
XLogP3.86
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate
CID 59458640
(R)-methyl 4-(2-(4-fluoro-3-isopropoxyphenyl)-2-(3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl)-2-isocyanoethyl)benzoate
CID 59458667
(R)-methyl 4-(2-amino-2-(4-fluoro-3-isopropoxyphenyl)-2-(3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl)ethyl)benzoate
CID 59458880
Racemic (+/-)-methyl 4-(2-(4-fluoro-3-isopropoxyphenyl)-2-(3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl)-2-isocyanoethyl)benzoate
CID 72290934
Methyl 4-[2-amino-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]benzoate
CID 72291051
(2S,6S)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one
CID 139559031
2-Amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one
CID 139559033
[3-Amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] methanesulfonate
CID 139559034
2-Amino-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one
CID 139559044
2-Amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride
CID 139559061
2-Amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;sulfuric acid
CID 139559071
2-Amino-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one
CID 139559083

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate?
The IUPAC name of [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate (CID 175078926) is [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate.
What is the SMILES notation for [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate?
The canonical SMILES for [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate is NC1(c2cccc(OC(F)(F)F)c2F)CCCC(OC(=O)c2ccccc2)C1=O.
What is the InChIKey of [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate?
The InChIKey is FCPSLGZSCDVSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4NO4/c21-16-13(8-4-9-14(16)29-20(22,23)24)19(25)11-5-10-15(17(19)26)28-18(27)12-6-2-1-3-7-12/h1-4,6-9,15H,5,10-11,25H2.
What are the key properties of [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate?
[3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate has a molecular weight of 411.35 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] benzoate is sourced from PubChem (CID 175078926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).