[(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate

C16H14F6O2 — CID 101229534

IUPAC[(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@]1(c2ccc(C(F)(F)F)cc2)C[C@H]2CC[C@@H]1C2)C(F)(F)F
InChIInChI=1S/C16H14F6O2/c17-15(18,19)11-5-3-10(4-6-11)14(24-13(23)16(20,21)22)8-9-1-2-12(14)7-9/h3-6,9,12H,1-2,7-8H2/t9-,12+,14+/m0/s1
InChIKeyQZWJTFYNBZPRLH-MRCXROJRSA-N
MW352.27 g/mol
LogP4.83
Rot. Bonds2

About [(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate

[(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate (PubChem CID 101229534) has the molecular formula C16H14F6O2 and a molecular weight of 352.27 g/mol. Its IUPAC name is [(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
PubChem CID101229534
Molecular FormulaC16H14F6O2
Molecular Weight352.27 g/mol
Exact Mass352.09
IUPAC Name[(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@]1(c2ccc(C(F)(F)F)cc2)C[C@H]2CC[C@@H]1C2)C(F)(F)F
InChIInChI=1S/C16H14F6O2/c17-15(18,19)11-5-3-10(4-6-11)14(24-13(23)16(20,21)22)8-9-1-2-12(14)7-9/h3-6,9,12H,1-2,7-8H2/t9-,12+,14+/m0/s1
InChIKeyQZWJTFYNBZPRLH-MRCXROJRSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

(2-Phenyl-1-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate
CID 91486784
6-[4-(Trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one
CID 135067456
[7-[3,5-Bis(trifluoromethyl)phenyl]-7-bicyclo[2.2.1]heptanyl] acetate
CID 301025
(2-Phenyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
CID 57644315
(2-Propyl-2-bicyclo[2.2.1]heptanyl) 6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,2-dimethyloctanoate
CID 58734380
[1-(9H-fluoren-2-yl)cyclopentyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 59331075
2-[[2-(4-Butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]-6-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 60034453
[1-Propan-2-yl-6-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate
CID 89475133
[1-Propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate
CID 89475139
[1-Ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate
CID 89475145
[1-propan-2-yl-5,6-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate
CID 89475228
[1-propan-2-yl-5,8-bis(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate
CID 89475230

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate (CID 101229534) is [(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate is O=C(O[C@@]1(c2ccc(C(F)(F)F)cc2)C[C@H]2CC[C@@H]1C2)C(F)(F)F.
What is the InChIKey of [(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate?
The InChIKey is QZWJTFYNBZPRLH-MRCXROJRSA-N. The full InChI is InChI=1S/C16H14F6O2/c17-15(18,19)11-5-3-10(4-6-11)14(24-13(23)16(20,21)22)8-9-1-2-12(14)7-9/h3-6,9,12H,1-2,7-8H2/t9-,12+,14+/m0/s1.
What are the key properties of [(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate?
[(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate has a molecular weight of 352.27 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 101229534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).