3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile

C19H19FN4O3 — CID 133478177

IUPAC3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCC(c2ccc(F)cc2)N2CCOCC2)c1
InChIInChI=1S/C19H19FN4O3/c20-16-4-2-15(3-5-16)19(23-7-9-27-10-8-23)13-22-17-11-14(12-21)1-6-18(17)24(25)26/h1-6,11,19,22H,7-10,13H2
InChIKeyVTASMANHEYXPFC-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.09
Rot. Bonds6

About 3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile

3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile (PubChem CID 133478177) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile
PubChem CID133478177
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCC(c2ccc(F)cc2)N2CCOCC2)c1
InChIInChI=1S/C19H19FN4O3/c20-16-4-2-15(3-5-16)19(23-7-9-27-10-8-23)13-22-17-11-14(12-21)1-6-18(17)24(25)26/h1-6,11,19,22H,7-10,13H2
InChIKeyVTASMANHEYXPFC-UHFFFAOYSA-N
XLogP3.09
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.09
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

N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-8-nitroisoquinolin-5-amine
CID 4781714
[5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55883877
3-[[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 94182908
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-nitrophenyl)acetamide
CID 31205189
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 4846073
4-nitro-3-(2-phenylpropylamino)benzonitrile
CID 104713844
4-(cyclopropylamino)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 31085832
3-(4-fluoroanilino)-4-nitrobenzonitrile
CID 118938253
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30878238
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 18589031
4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile
CID 16558694
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 30834711

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile?
The IUPAC name of 3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile (CID 133478177) is 3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(NCC(c2ccc(F)cc2)N2CCOCC2)c1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile?
The InChIKey is VTASMANHEYXPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3/c20-16-4-2-15(3-5-16)19(23-7-9-27-10-8-23)13-22-17-11-14(12-21)1-6-18(17)24(25)26/h1-6,11,19,22H,7-10,13H2.
What are the key properties of 3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile?
3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile has a molecular weight of 370.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile is sourced from PubChem (CID 133478177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).