4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide

C14H11F5N2O5 — CID 86849761

IUPAC4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESC#CCN(CC(F)(F)F)C(=O)c1cc(OC)c(OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11F5N2O5/c1-3-4-20(7-14(17,18)19)12(22)8-5-10(25-2)11(26-13(15)16)6-9(8)21(23)24/h1,5-6,13H,4,7H2,2H3
InChIKeyDFIVOIXEHHYRQW-UHFFFAOYSA-N
MW382.24 g/mol
LogP2.84
Rot. Bonds7

About 4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide

4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 86849761) has the molecular formula C14H11F5N2O5 and a molecular weight of 382.24 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID86849761
Molecular FormulaC14H11F5N2O5
Molecular Weight382.24 g/mol
Exact Mass382.06
IUPAC Name4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESC#CCN(CC(F)(F)F)C(=O)c1cc(OC)c(OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11F5N2O5/c1-3-4-20(7-14(17,18)19)12(22)8-5-10(25-2)11(26-13(15)16)6-9(8)21(23)24/h1,5-6,13H,4,7H2,2H3
InChIKeyDFIVOIXEHHYRQW-UHFFFAOYSA-N
XLogP2.84
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
CID 24654795
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 86862283
4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24661002
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386
4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide
CID 32895805
N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide
CID 46418358
4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
CID 46516267
[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676106
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42158088
N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
CID 119037234
(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid
CID 119364709

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide (CID 86849761) is 4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide is C#CCN(CC(F)(F)F)C(=O)c1cc(OC)c(OC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is DFIVOIXEHHYRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5N2O5/c1-3-4-20(7-14(17,18)19)12(22)8-5-10(25-2)11(26-13(15)16)6-9(8)21(23)24/h1,5-6,13H,4,7H2,2H3.
What are the key properties of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide?
4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 382.24 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 86849761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).