3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid

C15H18F2O2 — CID 65016761

IUPAC3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid
SMILESCC(C)(C)C1CC(C(=O)O)(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H18F2O2/c1-14(2,3)10-7-15(8-10,13(18)19)9-4-11(16)6-12(17)5-9/h4-6,10H,7-8H2,1-3H3,(H,18,19)
InChIKeyHEYIUUZTDJGYFM-UHFFFAOYSA-N
MW268.30 g/mol
LogP3.74
Rot. Bonds2

About 3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid

3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid (PubChem CID 65016761) has the molecular formula C15H18F2O2 and a molecular weight of 268.30 g/mol. Its IUPAC name is 3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid
PubChem CID65016761
Molecular FormulaC15H18F2O2
Molecular Weight268.30 g/mol
Exact Mass268.13
IUPAC Name3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid
SMILESCC(C)(C)C1CC(C(=O)O)(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H18F2O2/c1-14(2,3)10-7-15(8-10,13(18)19)9-4-11(16)6-12(17)5-9/h4-6,10H,7-8H2,1-3H3,(H,18,19)
InChIKeyHEYIUUZTDJGYFM-UHFFFAOYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid (CID 65016761) is 3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid is CC(C)(C)C1CC(C(=O)O)(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid?
The InChIKey is HEYIUUZTDJGYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O2/c1-14(2,3)10-7-15(8-10,13(18)19)9-4-11(16)6-12(17)5-9/h4-6,10H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid?
3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid has a molecular weight of 268.30 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 65016761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).