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3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol

C12H15F2NO — CID 112633224

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO/c1-12(2)10(6-11(12)16)15-9-4-7(13)3-8(14)5-9/h3-5,10-11,15-16H,6H2,1-2H3
InChIKeyGYUMBWXSXMZKEL-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.54
Rot. Bonds2

About 3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol

3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol (PubChem CID 112633224) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol
PubChem CID112633224
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO/c1-12(2)10(6-11(12)16)15-9-4-7(13)3-8(14)5-9/h3-5,10-11,15-16H,6H2,1-2H3
InChIKeyGYUMBWXSXMZKEL-UHFFFAOYSA-N
XLogP2.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol (CID 112633224) is 3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol is CC1(C)C(O)CC1Nc1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol?
The InChIKey is GYUMBWXSXMZKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-12(2)10(6-11(12)16)15-9-4-7(13)3-8(14)5-9/h3-5,10-11,15-16H,6H2,1-2H3.
What are the key properties of 3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol?
3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol has a molecular weight of 227.25 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 112633224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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