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

C10H12BrClFNO2 — CID 171213193

IUPAC(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride
SMILESCl.N[C@H](CCF)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H11BrFNO2.ClH/c11-7-4-10-9(14-5-15-10)3-6(7)8(13)1-2-12;/h3-4,8H,1-2,5,13H2;1H/t8-;/m1./s1
InChIKeyZCIKPTZRJOKVBA-DDWIOCJRSA-N
MW312.57 g/mol
LogP2.96
Rot. Bonds3

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

(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride (PubChem CID 171213193) has the molecular formula C10H12BrClFNO2 and a molecular weight of 312.57 g/mol. Its IUPAC name is (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride
PubChem CID171213193
Molecular FormulaC10H12BrClFNO2
Molecular Weight312.57 g/mol
Exact Mass310.97
IUPAC Name(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride
SMILESCl.N[C@H](CCF)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H11BrFNO2.ClH/c11-7-4-10-9(14-5-15-10)3-6(7)8(13)1-2-12;/h3-4,8H,1-2,5,13H2;1H/t8-;/m1./s1
InChIKeyZCIKPTZRJOKVBA-DDWIOCJRSA-N
XLogP2.96
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride
CID 171232796
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171213192
(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
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexan-1-amine
CID 171213184
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 131344781
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775
1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride
CID 171167246
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)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312640
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride (CID 171213193) is (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride is Cl.N[C@H](CCF)c1cc2c(cc1Br)OCO2.
What is the InChIKey of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride?
The InChIKey is ZCIKPTZRJOKVBA-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H11BrFNO2.ClH/c11-7-4-10-9(14-5-15-10)3-6(7)8(13)1-2-12;/h3-4,8H,1-2,5,13H2;1H/t8-;/m1./s1.
What are the key properties of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride?
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride has a molecular weight of 312.57 g/mol, XLogP of 2.96, 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)-3-fluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171213193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).