[1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate

C21H21F3O2 — CID 91438237

IUPAC[1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate
SMILESCC(C)C(OC(=O)C(F)(F)F)C1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21F3O2/c1-14(2)18(26-19(25)21(22,23)24)17-13-20(17,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3
InChIKeyJCWJWZQTQQULPH-UHFFFAOYSA-N
MW362.39 g/mol
LogP5.12
Rot. Bonds5

About [1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate

[1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate (PubChem CID 91438237) has the molecular formula C21H21F3O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is [1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate
PubChem CID91438237
Molecular FormulaC21H21F3O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name[1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate
SMILESCC(C)C(OC(=O)C(F)(F)F)C1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21F3O2/c1-14(2)18(26-19(25)21(22,23)24)17-13-20(17,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3
InChIKeyJCWJWZQTQQULPH-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate
CID 154716345
1-(2,2-diphenylcyclopropyl)-1-methoxypent-4-en-2-ol
CID 11594723
[iodo(phenyl)methyl] 2,2,2-trifluoroacetate
CID 69442009
diphenoxymethyl 2,2,2-trifluoroacetate
CID 66798252
[1-(2,2-diphenylcyclopropyl)-2-methylprop-1-enyl] 2,2-dimethylpropanoate
CID 135068975
3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid
CID 11419838
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
tri(propan-2-yl)-(2,2,2-trifluoroacetyl)oxyphosphanium
CID 57090971
[1-(1-fluoroethyl)cyclopropyl]benzene
CID 84716993
(2,2-difluoro-1,1-diphenylethyl) 2,2,2-trifluoroacetate
CID 71365812
3-phenylazetidin-3-ol;2,2,2-trifluoroacetic acid
CID 66988147
[4,5-diphenyl-2-(1-phenylcyclopropyl)imidazolidin-2-yl] 2,2,2-trifluoroacetate
CID 68565933

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate (CID 91438237) is [1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate is CC(C)C(OC(=O)C(F)(F)F)C1CC1(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate?
The InChIKey is JCWJWZQTQQULPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O2/c1-14(2)18(26-19(25)21(22,23)24)17-13-20(17,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3.
What are the key properties of [1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate?
[1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate has a molecular weight of 362.39 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91438237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).