(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

C10H8BrClF5NO2 — CID 171312640

IUPAC(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCl.N[C@H](c1cc2c(cc1Br)OCO2)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7BrF5NO2.ClH/c11-5-2-7-6(18-3-19-7)1-4(5)8(17)9(12,13)10(14,15)16;/h1-2,8H,3,17H2;1H/t8-;/m1./s1
InChIKeyNVGJRRLVSSABNM-DDWIOCJRSA-N
MW384.53 g/mol
LogP3.80
Rot. Bonds2

About (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (PubChem CID 171312640) has the molecular formula C10H8BrClF5NO2 and a molecular weight of 384.53 g/mol. Its IUPAC name is (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
PubChem CID171312640
Molecular FormulaC10H8BrClF5NO2
Molecular Weight384.53 g/mol
Exact Mass382.93
IUPAC Name(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCl.N[C@H](c1cc2c(cc1Br)OCO2)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7BrF5NO2.ClH/c11-5-2-7-6(18-3-19-7)1-4(5)8(17)9(12,13)10(14,15)16;/h1-2,8H,3,17H2;1H/t8-;/m1./s1
InChIKeyNVGJRRLVSSABNM-DDWIOCJRSA-N
XLogP3.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312703
(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)-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
(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-(2-bromo-4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312306
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride
CID 171232796
(1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171270624

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (CID 171312640) is (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is Cl.N[C@H](c1cc2c(cc1Br)OCO2)C(F)(F)C(F)(F)F.
What is the InChIKey of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The InChIKey is NVGJRRLVSSABNM-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H7BrF5NO2.ClH/c11-5-2-7-6(18-3-19-7)1-4(5)8(17)9(12,13)10(14,15)16;/h1-2,8H,3,17H2;1H/t8-;/m1./s1.
What are the key properties of (1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride has a molecular weight of 384.53 g/mol, XLogP of 3.80, 2 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)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171312640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).