3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide

C11H12F3N3O3 — CID 104854539

IUPAC3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide
SMILESCC(CC(F)(F)F)Nc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O3/c1-6(5-11(12,13)14)16-8-3-2-7(10(15)18)4-9(8)17(19)20/h2-4,6,16H,5H2,1H3,(H2,15,18)
InChIKeyHNHKNGCFFSCQSE-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.45
Rot. Bonds5

About 3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide

3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide (PubChem CID 104854539) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide.

Molecular Properties

Compound Name3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide
PubChem CID104854539
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide
SMILESCC(CC(F)(F)F)Nc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O3/c1-6(5-11(12,13)14)16-8-3-2-7(10(15)18)4-9(8)17(19)20/h2-4,6,16H,5H2,1H3,(H2,15,18)
InChIKeyHNHKNGCFFSCQSE-UHFFFAOYSA-N
XLogP2.45
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
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4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide
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4-nitro-3-(pentan-2-ylamino)benzamide
CID 82995572
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
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4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide?
The IUPAC name of 3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide (CID 104854539) is 3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide.
What is the SMILES notation for 3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide?
The canonical SMILES for 3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide is CC(CC(F)(F)F)Nc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide?
The InChIKey is HNHKNGCFFSCQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-6(5-11(12,13)14)16-8-3-2-7(10(15)18)4-9(8)17(19)20/h2-4,6,16H,5H2,1H3,(H2,15,18).
What are the key properties of 3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide?
3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide has a molecular weight of 291.23 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide is sourced from PubChem (CID 104854539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).