N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide

C13H14F3N3O4 — CID 51192645

IUPACN'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide
SMILESO=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C13H14F3N3O4/c14-13(15,16)9-1-2-10(11(7-9)19(21)22)17-18-12(20)8-3-5-23-6-4-8/h1-2,7-8,17H,3-6H2,(H,18,20)
InChIKeyBKAWJWDPBNXDSM-UHFFFAOYSA-N
MW333.27 g/mol
LogP2.48
Rot. Bonds4

About N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide

N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide (PubChem CID 51192645) has the molecular formula C13H14F3N3O4 and a molecular weight of 333.27 g/mol. Its IUPAC name is N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide
PubChem CID51192645
Molecular FormulaC13H14F3N3O4
Molecular Weight333.27 g/mol
Exact Mass333.09
IUPAC NameN'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide
SMILESO=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C13H14F3N3O4/c14-13(15,16)9-1-2-10(11(7-9)19(21)22)17-18-12(20)8-3-5-23-6-4-8/h1-2,7-8,17H,3-6H2,(H,18,20)
InChIKeyBKAWJWDPBNXDSM-UHFFFAOYSA-N
XLogP2.48
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 52.48
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]cyclohexanecarboxamide
CID 139638246
3-cyclopentyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29409246
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 78777112
1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941409
1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide
CID 55526739
1-(2,5-dichlorobenzoyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carbohydrazide
CID 55631589
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409858
4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide
CID 41257436
N-(4-morpholin-4-ylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 46559440
2,5-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409438
N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzohydrazide
CID 29409169

Frequently Asked Questions

What is the IUPAC name of N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide?
The IUPAC name of N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide (CID 51192645) is N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide.
What is the SMILES notation for N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide?
The canonical SMILES for N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide is O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide?
The InChIKey is BKAWJWDPBNXDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O4/c14-13(15,16)9-1-2-10(11(7-9)19(21)22)17-18-12(20)8-3-5-23-6-4-8/h1-2,7-8,17H,3-6H2,(H,18,20).
What are the key properties of N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide?
N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide has a molecular weight of 333.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide is sourced from PubChem (CID 51192645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).