2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

C17H22F2O — CID 107512332

IUPAC2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCc1ccc(C2(O)C3(C)CCC(C3)C2(C)C)c(F)c1F
InChIInChI=1S/C17H22F2O/c1-10-5-6-12(14(19)13(10)18)17(20)15(2,3)11-7-8-16(17,4)9-11/h5-6,11,20H,7-9H2,1-4H3
InChIKeyHAAAZSBQPCJWDD-UHFFFAOYSA-N
MW280.36 g/mol
LogP4.31
Rot. Bonds1

About 2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 107512332) has the molecular formula C17H22F2O and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID107512332
Molecular FormulaC17H22F2O
Molecular Weight280.36 g/mol
Exact Mass280.16
IUPAC Name2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCc1ccc(C2(O)C3(C)CCC(C3)C2(C)C)c(F)c1F
InChIInChI=1S/C17H22F2O/c1-10-5-6-12(14(19)13(10)18)17(20)15(2,3)11-7-8-16(17,4)9-11/h5-6,11,20H,7-9H2,1-4H3
InChIKeyHAAAZSBQPCJWDD-UHFFFAOYSA-N
XLogP4.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (CID 107512332) is 2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is Cc1ccc(C2(O)C3(C)CCC(C3)C2(C)C)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is HAAAZSBQPCJWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O/c1-10-5-6-12(14(19)13(10)18)17(20)15(2,3)11-7-8-16(17,4)9-11/h5-6,11,20H,7-9H2,1-4H3.
What are the key properties of 2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 280.36 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 107512332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).