(3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone

C12H11F2NO3 — CID 116998293

IUPAC(3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
SMILESNC1CC(C(=O)c2ccc3c(c2)OC(F)(F)O3)C1
InChIInChI=1S/C12H11F2NO3/c13-12(14)17-9-2-1-6(5-10(9)18-12)11(16)7-3-8(15)4-7/h1-2,5,7-8H,3-4,15H2
InChIKeyNWQIDIBZGNGUDK-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.93
Rot. Bonds2

About (3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone

(3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone (PubChem CID 116998293) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is (3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name(3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
PubChem CID116998293
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name(3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
SMILESNC1CC(C(=O)c2ccc3c(c2)OC(F)(F)O3)C1
InChIInChI=1S/C12H11F2NO3/c13-12(14)17-9-2-1-6(5-10(9)18-12)11(16)7-3-8(15)4-7/h1-2,5,7-8H,3-4,15H2
InChIKeyNWQIDIBZGNGUDK-UHFFFAOYSA-N
XLogP1.93
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
CID 171948821
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 116998331
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117331845
2-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropan-1-one
CID 116998271
5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane
CID 158592290
trans-(1S,2S)-2-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-N-iminocyclopropane-1-carboximidamide
CID 126593249
(3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116587227
(3-aminocyclobutyl)-(6-methylnaphthalen-2-yl)methanone
CID 116917790
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 140823182
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
CID 116998310
2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 74226075

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of (3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone (CID 116998293) is (3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for (3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for (3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone is NC1CC(C(=O)c2ccc3c(c2)OC(F)(F)O3)C1.
What is the InChIKey of (3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone?
The InChIKey is NWQIDIBZGNGUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-12(14)17-9-2-1-6(5-10(9)18-12)11(16)7-3-8(15)4-7/h1-2,5,7-8H,3-4,15H2.
What are the key properties of (3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone?
(3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone has a molecular weight of 255.22 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 116998293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).