(6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate

C17H21FO2 — CID 89475140

IUPAC(6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)C)CCCc2cc(F)ccc21
InChIInChI=1S/C17H21FO2/c1-11(2)16(19)20-17(12(3)4)9-5-6-13-10-14(18)7-8-15(13)17/h7-8,10,12H,1,5-6,9H2,2-4H3
InChIKeyBBLVFTGLYDCHCI-UHFFFAOYSA-N
MW276.35 g/mol
LogP4.13
Rot. Bonds3

About (6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate

(6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate (PubChem CID 89475140) has the molecular formula C17H21FO2 and a molecular weight of 276.35 g/mol. Its IUPAC name is (6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
PubChem CID89475140
Molecular FormulaC17H21FO2
Molecular Weight276.35 g/mol
Exact Mass276.15
IUPAC Name(6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)C)CCCc2cc(F)ccc21
InChIInChI=1S/C17H21FO2/c1-11(2)16(19)20-17(12(3)4)9-5-6-13-10-14(18)7-8-15(13)17/h7-8,10,12H,1,5-6,9H2,2-4H3
InChIKeyBBLVFTGLYDCHCI-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 54.13
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 (6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate (CID 89475140) is (6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)C)CCCc2cc(F)ccc21.
What is the InChIKey of (6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate?
The InChIKey is BBLVFTGLYDCHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2/c1-11(2)16(19)20-17(12(3)4)9-5-6-13-10-14(18)7-8-15(13)17/h7-8,10,12H,1,5-6,9H2,2-4H3.
What are the key properties of (6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate?
(6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate has a molecular weight of 276.35 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 89475140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).