(3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone

C19H23FO — CID 115787476

IUPAC(3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone
SMILESCc1cc(F)cc(C(=O)C23CC4CC(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C19H23FO/c1-12-3-15(6-16(20)4-12)17(21)19-9-13-5-14(10-19)8-18(2,7-13)11-19/h3-4,6,13-14H,5,7-11H2,1-2H3
InChIKeyKZYFWQDDTRVHCJ-UHFFFAOYSA-N
MW286.39 g/mol
LogP4.92
Rot. Bonds2

About (3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone

(3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone (PubChem CID 115787476) has the molecular formula C19H23FO and a molecular weight of 286.39 g/mol. Its IUPAC name is (3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone.

Molecular Properties

Compound Name(3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone
PubChem CID115787476
Molecular FormulaC19H23FO
Molecular Weight286.39 g/mol
Exact Mass286.17
IUPAC Name(3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone
SMILESCc1cc(F)cc(C(=O)C23CC4CC(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C19H23FO/c1-12-3-15(6-16(20)4-12)17(21)19-9-13-5-14(10-19)8-18(2,7-13)11-19/h3-4,6,13-14H,5,7-11H2,1-2H3
InChIKeyKZYFWQDDTRVHCJ-UHFFFAOYSA-N
XLogP4.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone?
The IUPAC name of (3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone (CID 115787476) is (3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone.
What is the SMILES notation for (3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone?
The canonical SMILES for (3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone is Cc1cc(F)cc(C(=O)C23CC4CC(CC(C)(C4)C2)C3)c1.
What is the InChIKey of (3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone?
The InChIKey is KZYFWQDDTRVHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FO/c1-12-3-15(6-16(20)4-12)17(21)19-9-13-5-14(10-19)8-18(2,7-13)11-19/h3-4,6,13-14H,5,7-11H2,1-2H3.
What are the key properties of (3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone?
(3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone has a molecular weight of 286.39 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-methylphenyl)-(3-methyl-1-adamantyl)methanone is sourced from PubChem (CID 115787476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).