dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate

C16H15F3O4 — CID 164907235

IUPACdimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate
SMILESCOC(=O)C12CC(C(=O)OC)(C1)C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3O4/c1-22-12(20)14-7-15(8-14,13(21)23-2)11(14)9-3-5-10(6-4-9)16(17,18)19/h3-6,11H,7-8H2,1-2H3
InChIKeyVBVYYEUVUXTPHY-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.92
Rot. Bonds3

About dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate

dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate (PubChem CID 164907235) has the molecular formula C16H15F3O4 and a molecular weight of 328.29 g/mol. Its IUPAC name is dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate
PubChem CID164907235
Molecular FormulaC16H15F3O4
Molecular Weight328.29 g/mol
Exact Mass328.09
IUPAC Namedimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate
SMILESCOC(=O)C12CC(C(=O)OC)(C1)C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3O4/c1-22-12(20)14-7-15(8-14,13(21)23-2)11(14)9-3-5-10(6-4-9)16(17,18)19/h3-6,11H,7-8H2,1-2H3
InChIKeyVBVYYEUVUXTPHY-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158375
cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 101418216
methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 117270201
methyl 7-(trifluoromethyl)-4,9b-dihydro-3H-chromeno[4,3-c]pyrazole-3a-carboxylate
CID 57225717
1-(2,3-dimethoxycyclopropyl)-4-(trifluoromethyl)benzene
CID 102423314
trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 165456562
methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 90745513
methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 142488724
methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate
CID 71527702
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364
methyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530381

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate (CID 164907235) is dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate is COC(=O)C12CC(C(=O)OC)(C1)C2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate?
The InChIKey is VBVYYEUVUXTPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O4/c1-22-12(20)14-7-15(8-14,13(21)23-2)11(14)9-3-5-10(6-4-9)16(17,18)19/h3-6,11H,7-8H2,1-2H3.
What are the key properties of dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate?
dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate has a molecular weight of 328.29 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate is sourced from PubChem (CID 164907235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).