(3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone

C19H23FO — CID 79995520

IUPAC(3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone
SMILESCC12CC3CC(C)(C1)CC(C(=O)c1cccc(F)c1)(C3)C2
InChIInChI=1S/C19H23FO/c1-17-7-13-8-18(2,10-17)12-19(9-13,11-17)16(21)14-4-3-5-15(20)6-14/h3-6,13H,7-12H2,1-2H3
InChIKeyYVZXROATJLGJSZ-UHFFFAOYSA-N
MW286.39 g/mol
LogP5.01
Rot. Bonds2

About (3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone

(3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone (PubChem CID 79995520) has the molecular formula C19H23FO and a molecular weight of 286.39 g/mol. Its IUPAC name is (3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone
PubChem CID79995520
Molecular FormulaC19H23FO
Molecular Weight286.39 g/mol
Exact Mass286.17
IUPAC Name(3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone
SMILESCC12CC3CC(C)(C1)CC(C(=O)c1cccc(F)c1)(C3)C2
InChIInChI=1S/C19H23FO/c1-17-7-13-8-18(2,10-17)12-19(9-13,11-17)16(21)14-4-3-5-15(20)6-14/h3-6,13H,7-12H2,1-2H3
InChIKeyYVZXROATJLGJSZ-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.39
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone?
The IUPAC name of (3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone (CID 79995520) is (3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone.
What is the SMILES notation for (3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone?
The canonical SMILES for (3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone is CC12CC3CC(C)(C1)CC(C(=O)c1cccc(F)c1)(C3)C2.
What is the InChIKey of (3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone?
The InChIKey is YVZXROATJLGJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FO/c1-17-7-13-8-18(2,10-17)12-19(9-13,11-17)16(21)14-4-3-5-15(20)6-14/h3-6,13H,7-12H2,1-2H3.
What are the key properties of (3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone?
(3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone has a molecular weight of 286.39 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone is sourced from PubChem (CID 79995520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).