(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride

C11H12BrClF3NO2 — CID 171213192

IUPAC(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
SMILESCl.N[C@H](CCC(F)(F)F)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H11BrF3NO2.ClH/c12-7-4-10-9(17-5-18-10)3-6(7)8(16)1-2-11(13,14)15;/h3-4,8H,1-2,5,16H2;1H/t8-;/m1./s1
InChIKeyOMWLKDSIHJMZDX-DDWIOCJRSA-N
MW362.57 g/mol
LogP3.94
Rot. Bonds3

About (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride

(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride (PubChem CID 171213192) has the molecular formula C11H12BrClF3NO2 and a molecular weight of 362.57 g/mol. Its IUPAC name is (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
PubChem CID171213192
Molecular FormulaC11H12BrClF3NO2
Molecular Weight362.57 g/mol
Exact Mass360.97
IUPAC Name(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
SMILESCl.N[C@H](CCC(F)(F)F)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H11BrF3NO2.ClH/c12-7-4-10-9(17-5-18-10)3-6(7)8(16)1-2-11(13,14)15;/h3-4,8H,1-2,5,16H2;1H/t8-;/m1./s1
InChIKeyOMWLKDSIHJMZDX-DDWIOCJRSA-N
XLogP3.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.57
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride with MolForge

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Related Compounds

(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride
CID 171213193
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
(3R)-3-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 171213217
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride
CID 171232796
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexan-1-amine
CID 171213184
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312640
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 131344781
(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171205188
1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 104992641

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride (CID 171213192) is (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride is Cl.N[C@H](CCC(F)(F)F)c1cc2c(cc1Br)OCO2.
What is the InChIKey of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The InChIKey is OMWLKDSIHJMZDX-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H11BrF3NO2.ClH/c12-7-4-10-9(17-5-18-10)3-6(7)8(16)1-2-11(13,14)15;/h3-4,8H,1-2,5,16H2;1H/t8-;/m1./s1.
What are the key properties of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride has a molecular weight of 362.57 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride is sourced from PubChem (CID 171213192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).