5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide

C16H9F4N3O3S — CID 55439102

IUPAC5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2cc(F)ccc2s1
InChIInChI=1S/C16H9F4N3O3S/c17-10-2-4-13-8(5-10)6-14(27-13)15(24)22-21-11-3-1-9(16(18,19)20)7-12(11)23(25)26/h1-7,21H,(H,22,24)
InChIKeyFZRHAKILPXOSFR-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.72
Rot. Bonds4

About 5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide

5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 55439102) has the molecular formula C16H9F4N3O3S and a molecular weight of 399.33 g/mol. Its IUPAC name is 5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide
PubChem CID55439102
Molecular FormulaC16H9F4N3O3S
Molecular Weight399.33 g/mol
Exact Mass399.03
IUPAC Name5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2cc(F)ccc2s1
InChIInChI=1S/C16H9F4N3O3S/c17-10-2-4-13-8(5-10)6-14(27-13)15(24)22-21-11-3-1-9(16(18,19)20)7-12(11)23(25)26/h1-7,21H,(H,22,24)
InChIKeyFZRHAKILPXOSFR-UHFFFAOYSA-N
XLogP4.72
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.72
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

N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide
CID 29409626
5-fluoro-2-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29410018
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
N'-[2-nitro-4-(trifluoromethyl)phenyl]quinoline-2-carbohydrazide
CID 29409127
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'-(2,4-dinitrophenyl)-4-fluorobenzohydrazide
CID 4507199
2,5-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409438
1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 24501812
3,4-dimethoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409295
N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
CID 4282380

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide (CID 55439102) is 5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide is O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2cc(F)ccc2s1.
What is the InChIKey of 5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is FZRHAKILPXOSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4N3O3S/c17-10-2-4-13-8(5-10)6-14(27-13)15(24)22-21-11-3-1-9(16(18,19)20)7-12(11)23(25)26/h1-7,21H,(H,22,24).
What are the key properties of 5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide?
5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 399.33 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 55439102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).