4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide

C10H9F4N3O3 — CID 62170865

IUPAC4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESCNc1cc(C(=O)NCC(F)(F)F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H9F4N3O3/c1-15-7-2-5(8(17(19)20)3-6(7)11)9(18)16-4-10(12,13)14/h2-3,15H,4H2,1H3,(H,16,18)
InChIKeyKPWHFGUDBCKYPG-UHFFFAOYSA-N
MW295.19 g/mol
LogP2.07
Rot. Bonds4

About 4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide

4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 62170865) has the molecular formula C10H9F4N3O3 and a molecular weight of 295.19 g/mol. Its IUPAC name is 4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID62170865
Molecular FormulaC10H9F4N3O3
Molecular Weight295.19 g/mol
Exact Mass295.06
IUPAC Name4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESCNc1cc(C(=O)NCC(F)(F)F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H9F4N3O3/c1-15-7-2-5(8(17(19)20)3-6(7)11)9(18)16-4-10(12,13)14/h2-3,15H,4H2,1H3,(H,16,18)
InChIKeyKPWHFGUDBCKYPG-UHFFFAOYSA-N
XLogP2.07
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 52.07
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

N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62168697
4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide
CID 63962094
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214
N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide
CID 62172631
N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide
CID 103461088
N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62180358
4-fluoro-5-(methylamino)-2-nitro-N-pyridin-4-ylbenzamide
CID 62165049
4-fluoro-5-hydrazinyl-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 62242120
4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 63009858
4-fluoro-5-hydrazinyl-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 106331390

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide (CID 62170865) is 4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide is CNc1cc(C(=O)NCC(F)(F)F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is KPWHFGUDBCKYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3O3/c1-15-7-2-5(8(17(19)20)3-6(7)11)9(18)16-4-10(12,13)14/h2-3,15H,4H2,1H3,(H,16,18).
What are the key properties of 4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide?
4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 295.19 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 62170865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).