(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride

C11H12ClF2NO2 — CID 162344490

IUPAC(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1ccc2c(c1)OC(F)(F)O2)C1CC1
InChIInChI=1S/C11H11F2NO2.ClH/c12-11(13)15-8-4-3-7(5-9(8)16-11)10(14)6-1-2-6;/h3-6,10H,1-2,14H2;1H/t10-;/m0./s1
InChIKeyMPAYSFWJAUJDNY-PPHPATTJSA-N
MW263.67 g/mol
LogP2.84
Rot. Bonds2

About (S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride

(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride (PubChem CID 162344490) has the molecular formula C11H12ClF2NO2 and a molecular weight of 263.67 g/mol. Its IUPAC name is (S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
PubChem CID162344490
Molecular FormulaC11H12ClF2NO2
Molecular Weight263.67 g/mol
Exact Mass263.05
IUPAC Name(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1ccc2c(c1)OC(F)(F)O2)C1CC1
InChIInChI=1S/C11H11F2NO2.ClH/c12-11(13)15-8-4-3-7(5-9(8)16-11)10(14)6-1-2-6;/h3-6,10H,1-2,14H2;1H/t10-;/m0./s1
InChIKeyMPAYSFWJAUJDNY-PPHPATTJSA-N
XLogP2.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.67
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 171215690
(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride
CID 171244891
(1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine
CID 171235314
(1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride
CID 171271590
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
CID 171251622
(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
(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-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171235309
(S)-cyclopropyl-(3,4-difluorophenyl)methanamine;hydrochloride
CID 171229648
(S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride
CID 171236430

Frequently Asked Questions

What is the IUPAC name of (S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride?
The IUPAC name of (S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride (CID 162344490) is (S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride.
What is the SMILES notation for (S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride?
The canonical SMILES for (S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride is Cl.N[C@H](c1ccc2c(c1)OC(F)(F)O2)C1CC1.
What is the InChIKey of (S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride?
The InChIKey is MPAYSFWJAUJDNY-PPHPATTJSA-N. The full InChI is InChI=1S/C11H11F2NO2.ClH/c12-11(13)15-8-4-3-7(5-9(8)16-11)10(14)6-1-2-6;/h3-6,10H,1-2,14H2;1H/t10-;/m0./s1.
What are the key properties of (S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride?
(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride has a molecular weight of 263.67 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride is sourced from PubChem (CID 162344490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).