1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane

C18H21F — CID 10801086

IUPAC1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane
SMILESFc1ccccc1/C=C/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21F/c19-17-4-2-1-3-16(17)5-6-18-10-13-7-14(11-18)9-15(8-13)12-18/h1-6,13-15H,7-12H2/b6-5+
InChIKeyNHEYBJFWVICZSK-AATRIKPKSA-N
MW256.36 g/mol
LogP5.06
Rot. Bonds2

About 1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane

1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane (PubChem CID 10801086) has the molecular formula C18H21F and a molecular weight of 256.36 g/mol. Its IUPAC name is 1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane.

Molecular Properties

Compound Name1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane
PubChem CID10801086
Molecular FormulaC18H21F
Molecular Weight256.36 g/mol
Exact Mass256.16
IUPAC Name1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane
SMILESFc1ccccc1/C=C/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21F/c19-17-4-2-1-3-16(17)5-6-18-10-13-7-14(11-18)9-15(8-13)12-18/h1-6,13-15H,7-12H2/b6-5+
InChIKeyNHEYBJFWVICZSK-AATRIKPKSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane?
The IUPAC name of 1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane (CID 10801086) is 1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane.
What is the SMILES notation for 1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane?
The canonical SMILES for 1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane is Fc1ccccc1/C=C/C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane?
The InChIKey is NHEYBJFWVICZSK-AATRIKPKSA-N. The full InChI is InChI=1S/C18H21F/c19-17-4-2-1-3-16(17)5-6-18-10-13-7-14(11-18)9-15(8-13)12-18/h1-6,13-15H,7-12H2/b6-5+.
What are the key properties of 1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane?
1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane has a molecular weight of 256.36 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2-fluorophenyl)ethenyl]adamantane is sourced from PubChem (CID 10801086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).