2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide

C14H16F3N3O4 — CID 86782454

IUPAC2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1cccc([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C14H16F3N3O4/c15-14(16,17)4-5-18-13(21)10-2-1-3-11(20(22)23)12(10)19-6-8-24-9-7-19/h1-3H,4-9H2,(H,18,21)
InChIKeyXCRAVTJPHURPOY-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.11
Rot. Bonds5

About 2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide

2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 86782454) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is 2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound Name2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID86782454
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1cccc([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C14H16F3N3O4/c15-14(16,17)4-5-18-13(21)10-2-1-3-11(20(22)23)12(10)19-6-8-24-9-7-19/h1-3H,4-9H2,(H,18,21)
InChIKeyXCRAVTJPHURPOY-UHFFFAOYSA-N
XLogP2.11
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.11
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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Related Compounds

2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 75472136
2-hydrazinyl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 115937161
2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
CID 120523884
cis-(1R,3S)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678484
cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676325
2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
CID 120538235
4-[[methyl-(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 120523756
N-(2,3-dihydro-1-benzofuran-5-yl)-2-morpholin-4-yl-3-nitrobenzamide
CID 75445339
3-hydrazinyl-2-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 115549606
1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 120533899
N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide
CID 100632929
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide
CID 122328147

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of 2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide (CID 86782454) is 2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for 2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for 2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide is O=C(NCCC(F)(F)F)c1cccc([N+](=O)[O-])c1N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is XCRAVTJPHURPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c15-14(16,17)4-5-18-13(21)10-2-1-3-11(20(22)23)12(10)19-6-8-24-9-7-19/h1-3H,4-9H2,(H,18,21).
What are the key properties of 2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide?
2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 347.29 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 86782454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).