4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide

C16H11F5N2O6 — CID 42158088

IUPAC4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C16H11F5N2O6/c1-27-12-6-10(11(23(25)26)7-13(12)28-15(17)18)14(24)22-8-2-4-9(5-3-8)29-16(19,20)21/h2-7,15H,1H3,(H,22,24)
InChIKeyQEOLGCHKJLDNHC-UHFFFAOYSA-N
MW422.26 g/mol
LogP4.36
Rot. Bonds7

About 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide

4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 42158088) has the molecular formula C16H11F5N2O6 and a molecular weight of 422.26 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID42158088
Molecular FormulaC16H11F5N2O6
Molecular Weight422.26 g/mol
Exact Mass422.05
IUPAC Name4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C16H11F5N2O6/c1-27-12-6-10(11(23(25)26)7-13(12)28-15(17)18)14(24)22-8-2-4-9(5-3-8)29-16(19,20)21/h2-7,15H,1H3,(H,22,24)
InChIKeyQEOLGCHKJLDNHC-UHFFFAOYSA-N
XLogP4.36
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 42393819
[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407382
N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 8701232
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide
CID 86963511
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 24572776
4-ethoxy-5-methoxy-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9255470
2,5-dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8621705
4-(difluoromethoxy)-5-methoxy-N'-(2-naphthalen-2-yloxypropanoyl)-2-nitrobenzohydrazide
CID 46672369
4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
CID 46516267

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 42158088) is 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide is COc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is QEOLGCHKJLDNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2O6/c1-27-12-6-10(11(23(25)26)7-13(12)28-15(17)18)14(24)22-8-2-4-9(5-3-8)29-16(19,20)21/h2-7,15H,1H3,(H,22,24).
What are the key properties of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 422.26 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 42158088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).