2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide

C12H14F3N3O3 — CID 129358451

IUPAC2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide
SMILESCC[C@H](CC(F)(F)F)NC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H14F3N3O3/c1-2-7(6-12(13,14)15)17-11(19)9-5-8(18(20)21)3-4-10(9)16/h3-5,7H,2,6,16H2,1H3,(H,17,19)/t7-/m1/s1
InChIKeyLCQQIPRBLFGDPF-SSDOTTSWSA-N
MW305.26 g/mol
LogP2.64
Rot. Bonds5

About 2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide

2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide (PubChem CID 129358451) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide.

Molecular Properties

Compound Name2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide
PubChem CID129358451
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide
SMILESCC[C@H](CC(F)(F)F)NC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H14F3N3O3/c1-2-7(6-12(13,14)15)17-11(19)9-5-8(18(20)21)3-4-10(9)16/h3-5,7H,2,6,16H2,1H3,(H,17,19)/t7-/m1/s1
InChIKeyLCQQIPRBLFGDPF-SSDOTTSWSA-N
XLogP2.64
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 94056788
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2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide
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N-hexan-3-yl-2-iodo-5-nitrobenzamide
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2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
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CID 62059014
2-amino-N-(2,2-dimethylbutyl)-5-nitrobenzamide
CID 103464488
pentan-3-yl 2-amino-5-nitrobenzoate
CID 91727772
N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297737
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide
CID 99790565
2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 47099164

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide?
The IUPAC name of 2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide (CID 129358451) is 2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide.
What is the SMILES notation for 2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide?
The canonical SMILES for 2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide is CC[C@H](CC(F)(F)F)NC(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide?
The InChIKey is LCQQIPRBLFGDPF-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-2-7(6-12(13,14)15)17-11(19)9-5-8(18(20)21)3-4-10(9)16/h3-5,7H,2,6,16H2,1H3,(H,17,19)/t7-/m1/s1.
What are the key properties of 2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide?
2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide has a molecular weight of 305.26 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-nitro-N-[(3R)-1,1,1-trifluoropentan-3-yl]benzamide is sourced from PubChem (CID 129358451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).