2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate

C21H21FO2 — CID 89474777

IUPAC2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)C1c2ccccc2-c2cc(F)ccc21
InChIInChI=1S/C21H21FO2/c1-5-21(4,24-20(23)13(2)3)19-16-9-7-6-8-15(16)18-12-14(22)10-11-17(18)19/h6-12,19H,2,5H2,1,3-4H3
InChIKeyVONOFILRQDCWOV-UHFFFAOYSA-N
MW324.40 g/mol
LogP5.23
Rot. Bonds4

About 2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate

2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate (PubChem CID 89474777) has the molecular formula C21H21FO2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate
PubChem CID89474777
Molecular FormulaC21H21FO2
Molecular Weight324.40 g/mol
Exact Mass324.15
IUPAC Name2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)C1c2ccccc2-c2cc(F)ccc21
InChIInChI=1S/C21H21FO2/c1-5-21(4,24-20(23)13(2)3)19-16-9-7-6-8-15(16)18-12-14(22)10-11-17(18)19/h6-12,19H,2,5H2,1,3-4H3
InChIKeyVONOFILRQDCWOV-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.40
LogP ≤ 55.23
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-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate (CID 89474777) is 2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CC)C1c2ccccc2-c2cc(F)ccc21.
What is the InChIKey of 2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate?
The InChIKey is VONOFILRQDCWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO2/c1-5-21(4,24-20(23)13(2)3)19-16-9-7-6-8-15(16)18-12-14(22)10-11-17(18)19/h6-12,19H,2,5H2,1,3-4H3.
What are the key properties of 2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate?
2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate has a molecular weight of 324.40 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-9H-fluoren-9-yl)butan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 89474777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).