1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate

C16H17F3O4 — CID 87044292

IUPAC1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESO=C(OCc1ccc2c(c1)OCO2)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H17F3O4/c17-16(18,19)12-3-1-2-11(7-12)15(20)21-8-10-4-5-13-14(6-10)23-9-22-13/h4-6,11-12H,1-3,7-9H2
InChIKeyRFIVKMISAZFALD-UHFFFAOYSA-N
MW330.30 g/mol
LogP3.83
Rot. Bonds3

About 1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate

1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 87044292) has the molecular formula C16H17F3O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID87044292
Molecular FormulaC16H17F3O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Name1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESO=C(OCc1ccc2c(c1)OCO2)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H17F3O4/c17-16(18,19)12-3-1-2-11(7-12)15(20)21-8-10-4-5-13-14(6-10)23-9-22-13/h4-6,11-12H,1-3,7-9H2
InChIKeyRFIVKMISAZFALD-UHFFFAOYSA-N
XLogP3.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate
CID 97257792
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate
CID 55313867
2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone
CID 63906029
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 7190791
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylcyclobutanecarboxamide
CID 42723770
bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate
CID 69355185
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 41090754
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate (CID 87044292) is 1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate is O=C(OCc1ccc2c(c1)OCO2)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is RFIVKMISAZFALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O4/c17-16(18,19)12-3-1-2-11(7-12)15(20)21-8-10-4-5-13-14(6-10)23-9-22-13/h4-6,11-12H,1-3,7-9H2.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate?
1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 330.30 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 87044292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).