N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide

C14H11F3N2O4 — CID 71995090

IUPACN-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
SMILESCc1occc1CNC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11F3N2O4/c1-8-9(4-5-23-8)7-18-13(20)11-3-2-10(14(15,16)17)6-12(11)19(21)22/h2-6H,7H2,1H3,(H,18,20)
InChIKeyYYAVVRFYSDPPCB-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.45
Rot. Bonds4

About N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide

N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide (PubChem CID 71995090) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
PubChem CID71995090
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC NameN-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
SMILESCc1occc1CNC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11F3N2O4/c1-8-9(4-5-23-8)7-18-13(20)11-3-2-10(14(15,16)17)6-12(11)19(21)22/h2-6H,7H2,1H3,(H,18,20)
InChIKeyYYAVVRFYSDPPCB-UHFFFAOYSA-N
XLogP3.45
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.45
H-Bond Donors ≤ 51
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-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
CID 111471387
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911
4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide
CID 174733544
N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 96563326
2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide
CID 119448305
CID 175469139
CID 175469139
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide (CID 71995090) is N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide is Cc1occc1CNC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide?
The InChIKey is YYAVVRFYSDPPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c1-8-9(4-5-23-8)7-18-13(20)11-3-2-10(14(15,16)17)6-12(11)19(21)22/h2-6H,7H2,1H3,(H,18,20).
What are the key properties of N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide?
N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide has a molecular weight of 328.25 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 71995090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).