3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide

C17H12F3N3O4 — CID 29408654

IUPAC3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])oc2ccccc12
InChIInChI=1S/C17H12F3N3O4/c1-9-11-4-2-3-5-14(11)27-15(9)16(24)22-21-12-7-6-10(17(18,19)20)8-13(12)23(25)26/h2-8,21H,1H3,(H,22,24)
InChIKeyBLCRQCSAKVUNOP-UHFFFAOYSA-N
MW379.29 g/mol
LogP4.43
Rot. Bonds4

About 3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide

3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide (PubChem CID 29408654) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is 3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide
PubChem CID29408654
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])oc2ccccc12
InChIInChI=1S/C17H12F3N3O4/c1-9-11-4-2-3-5-14(11)27-15(9)16(24)22-21-12-7-6-10(17(18,19)20)8-13(12)23(25)26/h2-8,21H,1H3,(H,22,24)
InChIKeyBLCRQCSAKVUNOP-UHFFFAOYSA-N
XLogP4.43
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 54.43
H-Bond Donors ≤ 52
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

3,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 2947363
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
2,5-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409438
N'-[2-nitro-4-(trifluoromethyl)phenyl]quinoline-2-carbohydrazide
CID 29409127
3-methyl-N'-(2-nitrobenzoyl)-1-benzofuran-2-carbohydrazide
CID 26813929
3-methyl-N'-(2-methyl-3-nitrobenzoyl)-1-benzofuran-2-carbohydrazide
CID 26874015
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110824369
5-fluoro-2-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29410018
3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]thiophene-2-carbohydrazide
CID 29409132
N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzohydrazide
CID 29409169
N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409858
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 8911906

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide?
The IUPAC name of 3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide (CID 29408654) is 3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide is Cc1c(C(=O)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])oc2ccccc12.
What is the InChIKey of 3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide?
The InChIKey is BLCRQCSAKVUNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c1-9-11-4-2-3-5-14(11)27-15(9)16(24)22-21-12-7-6-10(17(18,19)20)8-13(12)23(25)26/h2-8,21H,1H3,(H,22,24).
What are the key properties of 3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide?
3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide has a molecular weight of 379.29 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 29408654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).