1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol

C18H22F2O — CID 79726331

IUPAC1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol
SMILESCc1cc(C(O)C23CC4CC(CC(C4)C2)C3)c(F)cc1F
InChIInChI=1S/C18H22F2O/c1-10-2-14(16(20)6-15(10)19)17(21)18-7-11-3-12(8-18)5-13(4-11)9-18/h2,6,11-13,17,21H,3-5,7-9H2,1H3
InChIKeyGAUJCYOFJBWHKC-UHFFFAOYSA-N
MW292.37 g/mol
LogP4.52
Rot. Bonds2

About 1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol

1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol (PubChem CID 79726331) has the molecular formula C18H22F2O and a molecular weight of 292.37 g/mol. Its IUPAC name is 1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol.

Molecular Properties

Compound Name1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol
PubChem CID79726331
Molecular FormulaC18H22F2O
Molecular Weight292.37 g/mol
Exact Mass292.16
IUPAC Name1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol
SMILESCc1cc(C(O)C23CC4CC(CC(C4)C2)C3)c(F)cc1F
InChIInChI=1S/C18H22F2O/c1-10-2-14(16(20)6-15(10)19)17(21)18-7-11-3-12(8-18)5-13(4-11)9-18/h2,6,11-13,17,21H,3-5,7-9H2,1H3
InChIKeyGAUJCYOFJBWHKC-UHFFFAOYSA-N
XLogP4.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol?
The IUPAC name of 1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol (CID 79726331) is 1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol.
What is the SMILES notation for 1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol?
The canonical SMILES for 1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol is Cc1cc(C(O)C23CC4CC(CC(C4)C2)C3)c(F)cc1F.
What is the InChIKey of 1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol?
The InChIKey is GAUJCYOFJBWHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O/c1-10-2-14(16(20)6-15(10)19)17(21)18-7-11-3-12(8-18)5-13(4-11)9-18/h2,6,11-13,17,21H,3-5,7-9H2,1H3.
What are the key properties of 1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol?
1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol has a molecular weight of 292.37 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(2,4-difluoro-5-methylphenyl)methanol is sourced from PubChem (CID 79726331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).