methyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate

C20H25FO2 — CID 142519981

IUPACmethyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate
SMILESCOC(=O)C12CCC3(CF)CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C20H25FO2/c1-23-17(22)19-8-7-18(14-21)9-15(10-19)11-20(12-18,13-19)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3
InChIKeyFCOMKYBENYHSDJ-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.43
Rot. Bonds3

About methyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate

methyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate (PubChem CID 142519981) has the molecular formula C20H25FO2 and a molecular weight of 316.42 g/mol. Its IUPAC name is methyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate
PubChem CID142519981
Molecular FormulaC20H25FO2
Molecular Weight316.42 g/mol
Exact Mass316.18
IUPAC Namemethyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate
SMILESCOC(=O)C12CCC3(CF)CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C20H25FO2/c1-23-17(22)19-8-7-18(14-21)9-15(10-19)11-20(12-18,13-19)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3
InChIKeyFCOMKYBENYHSDJ-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate?
The IUPAC name of methyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate (CID 142519981) is methyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate.
What is the SMILES notation for methyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate?
The canonical SMILES for methyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate is COC(=O)C12CCC3(CF)CC(C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of methyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate?
The InChIKey is FCOMKYBENYHSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO2/c1-23-17(22)19-8-7-18(14-21)9-15(10-19)11-20(12-18,13-19)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3.
What are the key properties of methyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate?
methyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate is sourced from PubChem (CID 142519981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).