(4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone

C17H15FN2O4 — CID 174960854

IUPAC(4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(F)c(C2COCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C17H15FN2O4/c18-13-7-6-12(17(21)11-4-2-1-3-5-11)16(20(22)23)15(13)14-10-24-9-8-19-14/h1-7,14,19H,8-10H2
InChIKeyHUOBDKJUGBZLQK-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.63
Rot. Bonds4

About (4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone

(4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone (PubChem CID 174960854) has the molecular formula C17H15FN2O4 and a molecular weight of 330.31 g/mol. Its IUPAC name is (4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name(4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone
PubChem CID174960854
Molecular FormulaC17H15FN2O4
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC Name(4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(F)c(C2COCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C17H15FN2O4/c18-13-7-6-12(17(21)11-4-2-1-3-5-11)16(20(22)23)15(13)14-10-24-9-8-19-14/h1-7,14,19H,8-10H2
InChIKeyHUOBDKJUGBZLQK-UHFFFAOYSA-N
XLogP2.63
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.63
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 (4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone?
The IUPAC name of (4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone (CID 174960854) is (4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone.
What is the SMILES notation for (4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone?
The canonical SMILES for (4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone is O=C(c1ccccc1)c1ccc(F)c(C2COCCN2)c1[N+](=O)[O-].
What is the InChIKey of (4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone?
The InChIKey is HUOBDKJUGBZLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4/c18-13-7-6-12(17(21)11-4-2-1-3-5-11)16(20(22)23)15(13)14-10-24-9-8-19-14/h1-7,14,19H,8-10H2.
What are the key properties of (4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone?
(4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone has a molecular weight of 330.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-morpholin-3-yl-2-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 174960854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).