N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide

C13H9F3N2O5 — CID 2805919

IUPACN-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCOc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O5/c1-22-9-5-7(13(14,15)16)4-8(6-9)17-12(19)10-2-3-11(23-10)18(20)21/h2-6H,1H3,(H,17,19)
InChIKeyQKFOMRZZGDUWGS-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.47
Rot. Bonds4

About N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide

N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 2805919) has the molecular formula C13H9F3N2O5 and a molecular weight of 330.22 g/mol. Its IUPAC name is N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID2805919
Molecular FormulaC13H9F3N2O5
Molecular Weight330.22 g/mol
Exact Mass330.05
IUPAC NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCOc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O5/c1-22-9-5-7(13(14,15)16)4-8(6-9)17-12(19)10-2-3-11(23-10)18(20)21/h2-6H,1H3,(H,17,19)
InChIKeyQKFOMRZZGDUWGS-UHFFFAOYSA-N
XLogP3.47
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-5-nitrofuran-2-carboxamide
CID 774010
5-nitro-N-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 757090
N-(2-methoxyphenyl)-5-nitrofuran-2-carboxamide
CID 694009
N-(3,5-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 757048
N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 799289
[2-(2-Methoxy-5-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2087577
5-Nitro-n-phenylfuran-2-carboxamide
CID 221609
N-(3,4-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 756083
N-(4-acetylphenyl)-5-nitrofuran-2-carboxamide
CID 773976
N-(m-tolyl)-5-nitro-furan-2-carboxamide
CID 776890
Methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate
CID 871930
N-(3-methoxyphenyl)-5-nitrofuran-2-carboxamide
CID 3006138

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide (CID 2805919) is N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide is COc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is QKFOMRZZGDUWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O5/c1-22-9-5-7(13(14,15)16)4-8(6-9)17-12(19)10-2-3-11(23-10)18(20)21/h2-6H,1H3,(H,17,19).
What are the key properties of N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide?
N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 330.22 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 2805919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).