1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid

C15H17FO2 — CID 115057882

IUPAC1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid
SMILESCC(C)(C)C1=C(C(=O)O)CCc2c(F)cccc21
InChIInChI=1S/C15H17FO2/c1-15(2,3)13-10-5-4-6-12(16)9(10)7-8-11(13)14(17)18/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeyJXLVMODXADDUEL-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.66
Rot. Bonds1

About 1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid

1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid (PubChem CID 115057882) has the molecular formula C15H17FO2 and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid
PubChem CID115057882
Molecular FormulaC15H17FO2
Molecular Weight248.30 g/mol
Exact Mass248.12
IUPAC Name1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid
SMILESCC(C)(C)C1=C(C(=O)O)CCc2c(F)cccc21
InChIInChI=1S/C15H17FO2/c1-15(2,3)13-10-5-4-6-12(16)9(10)7-8-11(13)14(17)18/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeyJXLVMODXADDUEL-UHFFFAOYSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid (CID 115057882) is 1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid is CC(C)(C)C1=C(C(=O)O)CCc2c(F)cccc21.
What is the InChIKey of 1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid?
The InChIKey is JXLVMODXADDUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO2/c1-15(2,3)13-10-5-4-6-12(16)9(10)7-8-11(13)14(17)18/h4-6H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid?
1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid has a molecular weight of 248.30 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 115057882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).