2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate

C21H25FO3 — CID 123529920

IUPAC2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate
SMILESCC(C)(OC(=O)c1ccc(C(=O)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25FO3/c1-20(2,21-10-13-7-14(11-21)9-15(8-13)12-21)25-19(24)17-5-3-16(4-6-17)18(22)23/h3-6,13-15H,7-12H2,1-2H3
InChIKeyNCHYWMNBRQNQGZ-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.95
Rot. Bonds4

About 2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate

2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate (PubChem CID 123529920) has the molecular formula C21H25FO3 and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate
PubChem CID123529920
Molecular FormulaC21H25FO3
Molecular Weight344.43 g/mol
Exact Mass344.18
IUPAC Name2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate
SMILESCC(C)(OC(=O)c1ccc(C(=O)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25FO3/c1-20(2,21-10-13-7-14(11-21)9-15(8-13)12-21)25-19(24)17-5-3-16(4-6-17)18(22)23/h3-6,13-15H,7-12H2,1-2H3
InChIKeyNCHYWMNBRQNQGZ-UHFFFAOYSA-N
XLogP4.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate (CID 123529920) is 2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate is CC(C)(OC(=O)c1ccc(C(=O)F)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate?
The InChIKey is NCHYWMNBRQNQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO3/c1-20(2,21-10-13-7-14(11-21)9-15(8-13)12-21)25-19(24)17-5-3-16(4-6-17)18(22)23/h3-6,13-15H,7-12H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate?
2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate has a molecular weight of 344.43 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate is sourced from PubChem (CID 123529920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).