(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride

C9H8BrClF3NO2 — CID 171250775

IUPAC(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
SMILESCl.N[C@@H](c1cc2c(cc1Br)OCO2)C(F)(F)F
InChIInChI=1S/C9H7BrF3NO2.ClH/c10-5-2-7-6(15-3-16-7)1-4(5)8(14)9(11,12)13;/h1-2,8H,3,14H2;1H/t8-;/m0./s1
InChIKeyCAAVOBCITGIUDE-QRPNPIFTSA-N
MW334.52 g/mol
LogP3.16
Rot. Bonds1

About (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride

(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride (PubChem CID 171250775) has the molecular formula C9H8BrClF3NO2 and a molecular weight of 334.52 g/mol. Its IUPAC name is (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
PubChem CID171250775
Molecular FormulaC9H8BrClF3NO2
Molecular Weight334.52 g/mol
Exact Mass332.94
IUPAC Name(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
SMILESCl.N[C@@H](c1cc2c(cc1Br)OCO2)C(F)(F)F
InChIInChI=1S/C9H7BrF3NO2.ClH/c10-5-2-7-6(15-3-16-7)1-4(5)8(14)9(11,12)13;/h1-2,8H,3,14H2;1H/t8-;/m0./s1
InChIKeyCAAVOBCITGIUDE-QRPNPIFTSA-N
XLogP3.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312640
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171213192
2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 116947211
(1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine
CID 66511938
(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
(6-bromo-1,3-benzodioxol-5-yl)-cyclopropylmethanamine
CID 3979653
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131174604
1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171294894
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride?
The IUPAC name of (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride (CID 171250775) is (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride is Cl.N[C@@H](c1cc2c(cc1Br)OCO2)C(F)(F)F.
What is the InChIKey of (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride?
The InChIKey is CAAVOBCITGIUDE-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H7BrF3NO2.ClH/c10-5-2-7-6(15-3-16-7)1-4(5)8(14)9(11,12)13;/h1-2,8H,3,14H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride?
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride has a molecular weight of 334.52 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride is sourced from PubChem (CID 171250775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).