2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate

C18H21F3O2 — CID 89476022

IUPAC2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C1CCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H21F3O2/c1-11(2)16(22)23-17(3,4)15-7-5-6-12-8-9-13(10-14(12)15)18(19,20)21/h8-10,15H,1,5-7H2,2-4H3
InChIKeyZSBNTYNTGOHQBP-UHFFFAOYSA-N
MW326.36 g/mol
LogP5.02
Rot. Bonds3

About 2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate

2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate (PubChem CID 89476022) has the molecular formula C18H21F3O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate
PubChem CID89476022
Molecular FormulaC18H21F3O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C1CCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H21F3O2/c1-11(2)16(22)23-17(3,4)15-7-5-6-12-8-9-13(10-14(12)15)18(19,20)21/h8-10,15H,1,5-7H2,2-4H3
InChIKeyZSBNTYNTGOHQBP-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.36
LogP ≤ 55.02
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 2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate (CID 89476022) is 2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C1CCCc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate?
The InChIKey is ZSBNTYNTGOHQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O2/c1-11(2)16(22)23-17(3,4)15-7-5-6-12-8-9-13(10-14(12)15)18(19,20)21/h8-10,15H,1,5-7H2,2-4H3.
What are the key properties of 2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate?
2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 326.36 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 89476022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).