3-nitro-2-(trifluoromethyl)benzamide

C8H5F3N2O3 — CID 131870243

IUPAC3-nitro-2-(trifluoromethyl)benzamide
SMILESNC(=O)c1cccc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C8H5F3N2O3/c9-8(10,11)6-4(7(12)14)2-1-3-5(6)13(15)16/h1-3H,(H2,12,14)
InChIKeyREIYUIXTRWQTNE-UHFFFAOYSA-N
MW234.13 g/mol
LogP1.71
Rot. Bonds2

About 3-nitro-2-(trifluoromethyl)benzamide

3-nitro-2-(trifluoromethyl)benzamide (PubChem CID 131870243) has the molecular formula C8H5F3N2O3 and a molecular weight of 234.13 g/mol. Its IUPAC name is 3-nitro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-nitro-2-(trifluoromethyl)benzamide
PubChem CID131870243
Molecular FormulaC8H5F3N2O3
Molecular Weight234.13 g/mol
Exact Mass234.03
IUPAC Name3-nitro-2-(trifluoromethyl)benzamide
SMILESNC(=O)c1cccc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C8H5F3N2O3/c9-8(10,11)6-4(7(12)14)2-1-3-5(6)13(15)16/h1-3H,(H2,12,14)
InChIKeyREIYUIXTRWQTNE-UHFFFAOYSA-N
XLogP1.71
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624857
3-nitro-2-(trifluoromethyl)benzenethiol
CID 171000764
3-fluoro-2-(trifluoromethyl)benzamide
CID 2774778
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091
4-iodo-3-nitro-2-(trifluoromethyl)benzamide
CID 171018537
3-prop-1-en-2-yl-2-(trifluoromethyl)benzamide
CID 174876774
1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616656
3-ethenyl-2-(trifluoromethyl)benzamide
CID 142796144
azanium 2-carbamoyl-3-nitrobenzoate
CID 22626949
1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone
CID 91363966
3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol
CID 22173866

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(trifluoromethyl)benzamide?
The IUPAC name of 3-nitro-2-(trifluoromethyl)benzamide (CID 131870243) is 3-nitro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-nitro-2-(trifluoromethyl)benzamide?
The canonical SMILES for 3-nitro-2-(trifluoromethyl)benzamide is NC(=O)c1cccc([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 3-nitro-2-(trifluoromethyl)benzamide?
The InChIKey is REIYUIXTRWQTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O3/c9-8(10,11)6-4(7(12)14)2-1-3-5(6)13(15)16/h1-3H,(H2,12,14).
What are the key properties of 3-nitro-2-(trifluoromethyl)benzamide?
3-nitro-2-(trifluoromethyl)benzamide has a molecular weight of 234.13 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 131870243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).