methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate

C19H21FO2 — CID 163848532

IUPACmethyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate
SMILESCOC(=O)C12CC3CC4(CF)CC(c5ccccc5)(C1)C34C2
InChIInChI=1S/C19H21FO2/c1-22-15(21)16-7-14-8-17(12-20)11-18(9-16,19(14,17)10-16)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyOSHIVNXAXMKIOV-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.65
Rot. Bonds3

About methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate

methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate (PubChem CID 163848532) has the molecular formula C19H21FO2 and a molecular weight of 300.37 g/mol. Its IUPAC name is methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate
PubChem CID163848532
Molecular FormulaC19H21FO2
Molecular Weight300.37 g/mol
Exact Mass300.15
IUPAC Namemethyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate
SMILESCOC(=O)C12CC3CC4(CF)CC(c5ccccc5)(C1)C34C2
InChIInChI=1S/C19H21FO2/c1-22-15(21)16-7-14-8-17(12-20)11-18(9-16,19(14,17)10-16)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyOSHIVNXAXMKIOV-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Phenyl-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44332279
3-(4-Fluoro-phenyl)-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44332309
[1-(4-Methylphenyl)-5-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,2-difluoropropanoate
CID 91384660
Methyl 6-(fluoromethyl)-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxylate
CID 142519981
2-[10-Carbamoyl-4-(4-fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]acetic acid
CID 143636511
2-[4-(4-Fluorophenyl)-10-hydroxy-10-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl]acetic acid
CID 143636550
2-[4-(4-Fluorophenyl)-10-oxo-4-tetracyclo[5.2.1.03,8.05,8]decanyl]acetic acid
CID 143636577
2-[2-(4-Fluorophenyl)-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
CID 147355065
2-[4-(4-Fluorophenyl)-4-tetracyclo[5.2.1.03,8.05,8]decanyl]propanedioic acid
CID 149110137
2-[(2S,5S)-2-(4-fluorophenyl)-5-methoxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
CID 153669966
2-trimethylsilylethyl 2-[(2S)-2-(4-fluorophenyl)-2-tricyclo[3.3.1.03,7]nonanyl]acetate
CID 153669981
2-Trimethylsilylethyl 2-[4-(4-fluorophenyl)-4-tetracyclo[5.3.1.03,9.05,9]undecanyl]acetate
CID 159756160

Frequently Asked Questions

What is the IUPAC name of methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate?
The IUPAC name of methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate (CID 163848532) is methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate.
What is the SMILES notation for methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate?
The canonical SMILES for methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate is COC(=O)C12CC3CC4(CF)CC(c5ccccc5)(C1)C34C2.
What is the InChIKey of methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate?
The InChIKey is OSHIVNXAXMKIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO2/c1-22-15(21)16-7-14-8-17(12-20)11-18(9-16,19(14,17)10-16)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3.
What are the key properties of methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate?
methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate has a molecular weight of 300.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate is sourced from PubChem (CID 163848532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).