2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol

C12H12F5NO — CID 112634227

IUPAC2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO/c1-12(2)4(3-5(12)19)18-11-9(16)7(14)6(13)8(15)10(11)17/h4-5,18-19H,3H2,1-2H3
InChIKeyXUIZRKJDFDFFSI-UHFFFAOYSA-N
MW281.22 g/mol
LogP2.95
Rot. Bonds2

About 2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol

2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol (PubChem CID 112634227) has the molecular formula C12H12F5NO and a molecular weight of 281.22 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol
PubChem CID112634227
Molecular FormulaC12H12F5NO
Molecular Weight281.22 g/mol
Exact Mass281.08
IUPAC Name2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO/c1-12(2)4(3-5(12)19)18-11-9(16)7(14)6(13)8(15)10(11)17/h4-5,18-19H,3H2,1-2H3
InChIKeyXUIZRKJDFDFFSI-UHFFFAOYSA-N
XLogP2.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol?
The IUPAC name of 2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol (CID 112634227) is 2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol is CC1(C)C(O)CC1Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol?
The InChIKey is XUIZRKJDFDFFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO/c1-12(2)4(3-5(12)19)18-11-9(16)7(14)6(13)8(15)10(11)17/h4-5,18-19H,3H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol?
2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol has a molecular weight of 281.22 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol is sourced from PubChem (CID 112634227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).