N-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide

C14H11F3N2O4 — CID 129374578

IUPACN-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])o1)[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H11F3N2O4/c1-18(13(20)10-7-8-11(23-10)19(21)22)12(14(15,16)17)9-5-3-2-4-6-9/h2-8,12H,1H3/t12-/m0/s1
InChIKeyGIPGRXUQNHCGCO-LBPRGKRZSA-N
MW328.25 g/mol
LogP3.56
Rot. Bonds4

About N-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide

N-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide (PubChem CID 129374578) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide
PubChem CID129374578
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC NameN-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])o1)[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H11F3N2O4/c1-18(13(20)10-7-8-11(23-10)19(21)22)12(14(15,16)17)9-5-3-2-4-6-9/h2-8,12H,1H3/t12-/m0/s1
InChIKeyGIPGRXUQNHCGCO-LBPRGKRZSA-N
XLogP3.56
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.56
H-Bond Donors ≤ 50
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-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrofuran-2-carboxamide
CID 116651623
[2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 18198734
N-ethyl-5-nitro-N-phenylfuran-2-carboxamide
CID 773502
N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]-N-methyl-5-nitrofuran-2-carboxamide
CID 96567467
[methyl-(5-nitrofuran-2-carbonyl)amino] 5-nitrofuran-2-carboxylate
CID 53323017
N-(4-hydroxyphenyl)-N-methyl-5-nitrofuran-2-carboxamide
CID 28739301
N-[(2-bromophenyl)methyl]-N-methyl-5-nitrofuran-2-carboxamide
CID 34867078
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
(2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate
CID 16961796
5-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide
CID 51150524
bis(5-nitrofuran-2-carboxylate);oxygen(2-);vanadium(4+)
CID 71731103
N-(4-hydroxy-4-phenylbutan-2-yl)-5-nitrofuran-2-carboxamide
CID 75381752

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide?
The IUPAC name of N-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide (CID 129374578) is N-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide.
What is the SMILES notation for N-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide?
The canonical SMILES for N-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide is CN(C(=O)c1ccc([N+](=O)[O-])o1)[C@@H](c1ccccc1)C(F)(F)F.
What is the InChIKey of N-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide?
The InChIKey is GIPGRXUQNHCGCO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c1-18(13(20)10-7-8-11(23-10)19(21)22)12(14(15,16)17)9-5-3-2-4-6-9/h2-8,12H,1H3/t12-/m0/s1.
What are the key properties of N-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide?
N-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide has a molecular weight of 328.25 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]furan-2-carboxamide is sourced from PubChem (CID 129374578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).