[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C15H19F5O3 — CID 58887044

IUPAC[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(OCC1CC2CCC1C2)C(F)F)C(F)(F)F
InChIInChI=1S/C15H19F5O3/c1-8(15(18,19)20)12(21)23-14(2,13(16)17)22-7-11-6-9-3-4-10(11)5-9/h9-11,13H,1,3-7H2,2H3
InChIKeyPHAPNGOOMMPDGM-UHFFFAOYSA-N
MW342.30 g/mol
LogP4.08
Rot. Bonds6

About [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 58887044) has the molecular formula C15H19F5O3 and a molecular weight of 342.30 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID58887044
Molecular FormulaC15H19F5O3
Molecular Weight342.30 g/mol
Exact Mass342.13
IUPAC Name[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(OCC1CC2CCC1C2)C(F)F)C(F)(F)F
InChIInChI=1S/C15H19F5O3/c1-8(15(18,19)20)12(21)23-14(2,13(16)17)22-7-11-6-9-3-4-10(11)5-9/h9-11,13H,1,3-7H2,2H3
InChIKeyPHAPNGOOMMPDGM-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 58887044) is [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C)(OCC1CC2CCC1C2)C(F)F)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is PHAPNGOOMMPDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5O3/c1-8(15(18,19)20)12(21)23-14(2,13(16)17)22-7-11-6-9-3-4-10(11)5-9/h9-11,13H,1,3-7H2,2H3.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 342.30 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 58887044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).