(2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine

C12H12F3N3O3 — CID 175963491

IUPAC(2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine
SMILESN[C@@H](CNCc1cc2ccc([N+](=O)[O-])cc2o1)C(F)(F)F
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)11(16)6-17-5-9-3-7-1-2-8(18(19)20)4-10(7)21-9/h1-4,11,17H,5-6,16H2/t11-/m0/s1
InChIKeyWDEXDAVCAWYVGP-NSHDSACASA-N
MW303.24 g/mol
LogP2.32
Rot. Bonds5

About (2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine

(2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine (PubChem CID 175963491) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine
PubChem CID175963491
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name(2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine
SMILESN[C@@H](CNCc1cc2ccc([N+](=O)[O-])cc2o1)C(F)(F)F
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)11(16)6-17-5-9-3-7-1-2-8(18(19)20)4-10(7)21-9/h1-4,11,17H,5-6,16H2/t11-/m0/s1
InChIKeyWDEXDAVCAWYVGP-NSHDSACASA-N
XLogP2.32
TPSA94.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.32
H-Bond Donors ≤ 52
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

N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline
CID 43719003
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone
CID 150565982
N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline
CID 43742194
(1S)-2,2,2-trifluoro-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 66511161
1,1,1-trifluoro-4-(3-nitrophenyl)butan-2-amine
CID 117047387
3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile
CID 103367236
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride
CID 171245431
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228
4-(7-nitro-2-oxochromen-3-yl)benzoic acid
CID 170776286
2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline
CID 64792865

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine?
The IUPAC name of (2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine (CID 175963491) is (2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine?
The canonical SMILES for (2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine is N[C@@H](CNCc1cc2ccc([N+](=O)[O-])cc2o1)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine?
The InChIKey is WDEXDAVCAWYVGP-NSHDSACASA-N. The full InChI is InChI=1S/C12H12F3N3O3/c13-12(14,15)11(16)6-17-5-9-3-7-1-2-8(18(19)20)4-10(7)21-9/h1-4,11,17H,5-6,16H2/t11-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine?
(2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine has a molecular weight of 303.24 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-1-N-[(6-nitro-1-benzofuran-2-yl)methyl]propane-1,2-diamine is sourced from PubChem (CID 175963491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).