tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate

C25H31F3O3 — CID 150490785

IUPACtert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(OCC23CC4CC(C2)C(F)(F)C(C4)C3)c(C2CC2)c1F
InChIInChI=1S/C25H31F3O3/c1-23(2,3)31-22(29)18-6-7-19(20(21(18)26)15-4-5-15)30-13-24-10-14-8-16(11-24)25(27,28)17(9-14)12-24/h6-7,14-17H,4-5,8-13H2,1-3H3
InChIKeyHVTHCQAAUZTURJ-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.50
Rot. Bonds5

About tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate

tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate (PubChem CID 150490785) has the molecular formula C25H31F3O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate
PubChem CID150490785
Molecular FormulaC25H31F3O3
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Nametert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(OCC23CC4CC(C2)C(F)(F)C(C4)C3)c(C2CC2)c1F
InChIInChI=1S/C25H31F3O3/c1-23(2,3)31-22(29)18-6-7-19(20(21(18)26)15-4-5-15)30-13-24-10-14-8-16(11-24)25(27,28)17(9-14)12-24/h6-7,14-17H,4-5,8-13H2,1-3H3
InChIKeyHVTHCQAAUZTURJ-UHFFFAOYSA-N
XLogP6.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate with MolForge

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Related Compounds

tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate
CID 90017027
tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate
CID 86703626
tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate
CID 118353600
tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate
CID 118111001
(2S,4R,5R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 130192392
tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653733
tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate
CID 167735414
tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate
CID 86703732
methyl 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methoxypropanoate
CID 129315065
1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone
CID 123713237
(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione
CID 149098778
[4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]-2,3-difluorophenyl] 4-ethoxy-2,3-difluorobenzoate
CID 88857201

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate?
The IUPAC name of tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate (CID 150490785) is tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(OCC23CC4CC(C2)C(F)(F)C(C4)C3)c(C2CC2)c1F.
What is the InChIKey of tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate?
The InChIKey is HVTHCQAAUZTURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O3/c1-23(2,3)31-22(29)18-6-7-19(20(21(18)26)15-4-5-15)30-13-24-10-14-8-16(11-24)25(27,28)17(9-14)12-24/h6-7,14-17H,4-5,8-13H2,1-3H3.
What are the key properties of tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate?
tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate has a molecular weight of 436.51 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorobenzoate is sourced from PubChem (CID 150490785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).