(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride

C11H15ClF2N2O2 — CID 171215670

IUPAC(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@@H](N)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H14F2N2O2.ClH/c12-11(13)16-9-4-3-7(6-10(9)17-11)8(15)2-1-5-14;/h3-4,6,8H,1-2,5,14-15H2;1H/t8-;/m1./s1
InChIKeyVKOUVLCPOHIJCF-DDWIOCJRSA-N
MW280.70 g/mol
LogP2.17
Rot. Bonds4

About (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride

(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride (PubChem CID 171215670) has the molecular formula C11H15ClF2N2O2 and a molecular weight of 280.70 g/mol. Its IUPAC name is (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride
PubChem CID171215670
Molecular FormulaC11H15ClF2N2O2
Molecular Weight280.70 g/mol
Exact Mass280.08
IUPAC Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@@H](N)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H14F2N2O2.ClH/c12-11(13)16-9-4-3-7(6-10(9)17-11)8(15)2-1-5-14;/h3-4,6,8H,1-2,5,14-15H2;1H/t8-;/m1./s1
InChIKeyVKOUVLCPOHIJCF-DDWIOCJRSA-N
XLogP2.17
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.70
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171235309
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride
CID 171235298
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
CID 77129930
(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile
CID 91980210
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride
CID 171207035
(1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine
CID 171235314
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171244888
(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 162344490
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine
CID 171207840
(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171271596
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
CID 171226610

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride?
The IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride (CID 171215670) is (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride is Cl.NCCC[C@@H](N)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride?
The InChIKey is VKOUVLCPOHIJCF-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H14F2N2O2.ClH/c12-11(13)16-9-4-3-7(6-10(9)17-11)8(15)2-1-5-14;/h3-4,6,8H,1-2,5,14-15H2;1H/t8-;/m1./s1.
What are the key properties of (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride?
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride has a molecular weight of 280.70 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171215670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).