[1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate

C21H25FO2 — CID 89475175

IUPAC[1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CC3CCC2C3)CCCc2cc(F)ccc21
InChIInChI=1S/C21H25FO2/c1-13(2)20(23)24-21(19-11-14-5-6-16(19)10-14)9-3-4-15-12-17(22)7-8-18(15)21/h7-8,12,14,16,19H,1,3-6,9-11H2,2H3
InChIKeyMMVLJJNUBBZAJA-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.91
Rot. Bonds3

About [1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate

[1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate (PubChem CID 89475175) has the molecular formula C21H25FO2 and a molecular weight of 328.43 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate
PubChem CID89475175
Molecular FormulaC21H25FO2
Molecular Weight328.43 g/mol
Exact Mass328.18
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CC3CCC2C3)CCCc2cc(F)ccc21
InChIInChI=1S/C21H25FO2/c1-13(2)20(23)24-21(19-11-14-5-6-16(19)10-14)9-3-4-15-12-17(22)7-8-18(15)21/h7-8,12,14,16,19H,1,3-6,9-11H2,2H3
InChIKeyMMVLJJNUBBZAJA-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate (CID 89475175) is [1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C2CC3CCC2C3)CCCc2cc(F)ccc21.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate?
The InChIKey is MMVLJJNUBBZAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO2/c1-13(2)20(23)24-21(19-11-14-5-6-16(19)10-14)9-3-4-15-12-17(22)7-8-18(15)21/h7-8,12,14,16,19H,1,3-6,9-11H2,2H3.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate?
[1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate has a molecular weight of 328.43 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89475175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).