3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide

C16H12F5N3O4 — CID 67920247

IUPAC3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide
SMILESCN(C)NC(=O)c1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C16H12F5N3O4/c1-23(2)22-15(25)9-4-3-5-12(13(9)24(26)27)28-14-10(17)6-8(7-11(14)18)16(19,20)21/h3-7H,1-2H3,(H,22,25)
InChIKeyYGAFWFCXHOXLAY-UHFFFAOYSA-N
MW405.28 g/mol
LogP3.89
Rot. Bonds5

About 3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide

3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide (PubChem CID 67920247) has the molecular formula C16H12F5N3O4 and a molecular weight of 405.28 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide.

Molecular Properties

Compound Name3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide
PubChem CID67920247
Molecular FormulaC16H12F5N3O4
Molecular Weight405.28 g/mol
Exact Mass405.07
IUPAC Name3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide
SMILESCN(C)NC(=O)c1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C16H12F5N3O4/c1-23(2)22-15(25)9-4-3-5-12(13(9)24(26)27)28-14-10(17)6-8(7-11(14)18)16(19,20)21/h3-7H,1-2H3,(H,22,25)
InChIKeyYGAFWFCXHOXLAY-UHFFFAOYSA-N
XLogP3.89
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide?
The IUPAC name of 3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide (CID 67920247) is 3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide.
What is the SMILES notation for 3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide?
The canonical SMILES for 3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide is CN(C)NC(=O)c1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1[N+](=O)[O-].
What is the InChIKey of 3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide?
The InChIKey is YGAFWFCXHOXLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N3O4/c1-23(2)22-15(25)9-4-3-5-12(13(9)24(26)27)28-14-10(17)6-8(7-11(14)18)16(19,20)21/h3-7H,1-2H3,(H,22,25).
What are the key properties of 3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide?
3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide has a molecular weight of 405.28 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide is sourced from PubChem (CID 67920247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).