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

C10H10F2N2O4 — CID 171313772

IUPAC(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
SMILESN[C@H](CC(F)F)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H10F2N2O4/c11-10(12)2-6(13)5-1-8-9(18-4-17-8)3-7(5)14(15)16/h1,3,6,10H,2,4,13H2/t6-/m1/s1
InChIKeyZDTDAGIEYWZLKJ-ZCFIWIBFSA-N
MW260.20 g/mol
LogP1.98
Rot. Bonds4

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

(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine (PubChem CID 171313772) has the molecular formula C10H10F2N2O4 and a molecular weight of 260.20 g/mol. Its IUPAC name is (1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine.

Molecular Properties

Compound Name(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
PubChem CID171313772
Molecular FormulaC10H10F2N2O4
Molecular Weight260.20 g/mol
Exact Mass260.06
IUPAC Name(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
SMILESN[C@H](CC(F)F)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H10F2N2O4/c11-10(12)2-6(13)5-1-8-9(18-4-17-8)3-7(5)14(15)16/h1,3,6,10H,2,4,13H2/t6-/m1/s1
InChIKeyZDTDAGIEYWZLKJ-ZCFIWIBFSA-N
XLogP1.98
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 51.98
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'}

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Related Compounds

(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
(1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171208481
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
(1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride
CID 171313687
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171263598
(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine
CID 171228079
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
CID 155487411

Frequently Asked Questions

What is the IUPAC name of (1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine?
The IUPAC name of (1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine (CID 171313772) is (1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine.
What is the SMILES notation for (1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine?
The canonical SMILES for (1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine is N[C@H](CC(F)F)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine?
The InChIKey is ZDTDAGIEYWZLKJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H10F2N2O4/c11-10(12)2-6(13)5-1-8-9(18-4-17-8)3-7(5)14(15)16/h1,3,6,10H,2,4,13H2/t6-/m1/s1.
What are the key properties of (1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine?
(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine has a molecular weight of 260.20 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine is sourced from PubChem (CID 171313772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).