(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine

C12H15F2NO2 — CID 171207850

IUPAC(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine
SMILESCC(C)C[C@@H](N)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C12H15F2NO2/c1-7(2)6-9(15)8-4-3-5-10-11(8)17-12(13,14)16-10/h3-5,7,9H,6,15H2,1-2H3/t9-/m1/s1
InChIKeyFKWNPBBXSJPNJL-SECBINFHSA-N
MW243.25 g/mol
LogP3.05
Rot. Bonds3

About (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine

(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine (PubChem CID 171207850) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine
PubChem CID171207850
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine
SMILESCC(C)C[C@@H](N)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C12H15F2NO2/c1-7(2)6-9(15)8-4-3-5-10-11(8)17-12(13,14)16-10/h3-5,7,9H,6,15H2,1-2H3/t9-/m1/s1
InChIKeyFKWNPBBXSJPNJL-SECBINFHSA-N
XLogP3.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine?
The IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine (CID 171207850) is (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine.
What is the SMILES notation for (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine?
The canonical SMILES for (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine is CC(C)C[C@@H](N)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine?
The InChIKey is FKWNPBBXSJPNJL-SECBINFHSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-7(2)6-9(15)8-4-3-5-10-11(8)17-12(13,14)16-10/h3-5,7,9H,6,15H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine?
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine has a molecular weight of 243.25 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 171207850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).