(1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine

C10H9F3N2O4 — CID 171208481

IUPAC(1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
SMILESN[C@H](CC(F)(F)F)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H9F3N2O4/c11-10(12,13)3-6(14)5-1-8-9(19-4-18-8)2-7(5)15(16)17/h1-2,6H,3-4,14H2/t6-/m1/s1
InChIKeyCZMRWCSAXDJEDB-ZCFIWIBFSA-N
MW278.19 g/mol
LogP2.28
Rot. Bonds3

About (1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine

(1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine (PubChem CID 171208481) has the molecular formula C10H9F3N2O4 and a molecular weight of 278.19 g/mol. Its IUPAC name is (1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine.

Molecular Properties

Compound Name(1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
PubChem CID171208481
Molecular FormulaC10H9F3N2O4
Molecular Weight278.19 g/mol
Exact Mass278.05
IUPAC Name(1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
SMILESN[C@H](CC(F)(F)F)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H9F3N2O4/c11-10(12,13)3-6(14)5-1-8-9(19-4-18-8)2-7(5)15(16)17/h1-2,6H,3-4,14H2/t6-/m1/s1
InChIKeyCZMRWCSAXDJEDB-ZCFIWIBFSA-N
XLogP2.28
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine 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)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171313772
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
CID 171302861
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine
CID 171228079
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride
CID 171279559
(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
CID 155487411
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171263598

Frequently Asked Questions

What is the IUPAC name of (1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine?
The IUPAC name of (1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine (CID 171208481) is (1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine.
What is the SMILES notation for (1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine?
The canonical SMILES for (1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine is N[C@H](CC(F)(F)F)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine?
The InChIKey is CZMRWCSAXDJEDB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H9F3N2O4/c11-10(12,13)3-6(14)5-1-8-9(19-4-18-8)2-7(5)15(16)17/h1-2,6H,3-4,14H2/t6-/m1/s1.
What are the key properties of (1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine?
(1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine has a molecular weight of 278.19 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine is sourced from PubChem (CID 171208481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).