[1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate

C16H23F3O3 — CID 21361773

IUPAC[1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate
SMILESCC(C)OCCCC(OC(=O)C(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C16H23F3O3/c1-10(2)21-7-3-4-14(22-15(20)16(17,18)19)13-9-11-5-6-12(13)8-11/h5-6,10-14H,3-4,7-9H2,1-2H3
InChIKeyQYGHDAPREHEMBS-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.88
Rot. Bonds7

About [1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate

[1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate (PubChem CID 21361773) has the molecular formula C16H23F3O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate
PubChem CID21361773
Molecular FormulaC16H23F3O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name[1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate
SMILESCC(C)OCCCC(OC(=O)C(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C16H23F3O3/c1-10(2)21-7-3-4-14(22-15(20)16(17,18)19)13-9-11-5-6-12(13)8-11/h5-6,10-14H,3-4,7-9H2,1-2H3
InChIKeyQYGHDAPREHEMBS-UHFFFAOYSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-(Acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
CID 221295
5Endo,6endo-di-(acetoxymethyl)-bicyclo[2.2.1]hept-2-ene
CID 10966555
1-Bicyclo(2.2.1)hept-5-en-2-yl-1-methylethyl acetate
CID 90792
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 22278124
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 22278130
[2-(2-Bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 22278134
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate
CID 22278135
[1-(2-Bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate
CID 22278136
[1-(2-Bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] acetate
CID 22278140
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate
CID 22278142
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate
CID 22278149
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate
CID 23554140

Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate (CID 21361773) is [1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate is CC(C)OCCCC(OC(=O)C(F)(F)F)C1CC2C=CC1C2.
What is the InChIKey of [1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate?
The InChIKey is QYGHDAPREHEMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O3/c1-10(2)21-7-3-4-14(22-15(20)16(17,18)19)13-9-11-5-6-12(13)8-11/h5-6,10-14H,3-4,7-9H2,1-2H3.
What are the key properties of [1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate?
[1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate has a molecular weight of 320.35 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 21361773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).