3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol

C13H15F2NO3 — CID 112633175

IUPAC3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H15F2NO3/c1-12(2)10(6-11(12)17)16-7-3-4-8-9(5-7)19-13(14,15)18-8/h3-5,10-11,16-17H,6H2,1-2H3
InChIKeyFLVVZFRGWHSOKN-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.58
Rot. Bonds2

About 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol

3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol (PubChem CID 112633175) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol
PubChem CID112633175
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H15F2NO3/c1-12(2)10(6-11(12)17)16-7-3-4-8-9(5-7)19-13(14,15)18-8/h3-5,10-11,16-17H,6H2,1-2H3
InChIKeyFLVVZFRGWHSOKN-UHFFFAOYSA-N
XLogP2.58
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-ylamino)-2,2-dimethylcyclobutan-1-ol
CID 112633647
3-(3,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633224
3-(4-amino-3-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628567
trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol
CID 102732980
6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112633272
3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633569
3-(3-amino-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628749
2,2-dimethyl-3-(3-methylanilino)cyclobutan-1-ol
CID 112633098
2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine
CID 43109383
N-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoro-1,3-benzodioxol-5-amine
CID 63422949
2-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-N-methylbenzamide
CID 112633806
2,2-dimethyl-3-(4-propan-2-ylanilino)cyclobutan-1-ol
CID 112633171

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol (CID 112633175) is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol is CC1(C)C(O)CC1Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol?
The InChIKey is FLVVZFRGWHSOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-12(2)10(6-11(12)17)16-7-3-4-8-9(5-7)19-13(14,15)18-8/h3-5,10-11,16-17H,6H2,1-2H3.
What are the key properties of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol?
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol has a molecular weight of 271.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 112633175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).