[2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone

C12H12F3NO3 — CID 81209075

IUPAC[2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCOC(CO)C1
InChIInChI=1S/C12H12F3NO3/c13-9-2-1-8(10(14)11(9)15)12(18)16-3-4-19-7(5-16)6-17/h1-2,7,17H,3-6H2
InChIKeyYSNQNRRPEYZYQX-UHFFFAOYSA-N
MW275.23 g/mol
LogP0.94
Rot. Bonds2

About [2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone

[2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 81209075) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is [2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID81209075
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name[2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCOC(CO)C1
InChIInChI=1S/C12H12F3NO3/c13-9-2-1-8(10(14)11(9)15)12(18)16-3-4-19-7(5-16)6-17/h1-2,7,17H,3-6H2
InChIKeyYSNQNRRPEYZYQX-UHFFFAOYSA-N
XLogP0.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2,3-dihydroxyphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 114344564
(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 115772345
(2-bromophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203060
furan-3-yl-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81207986
(4-amino-2-chlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81205390
[4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103925345
[2-(hydroxymethyl)morpholin-4-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81442526
(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 106671138
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 114781299
(5-chloro-2-fluorophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 60733638
(2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103855429
2-[2-(hydroxymethyl)morpholine-4-carbonyl]-3,6-dimethylbenzoic acid
CID 103429192

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone (CID 81209075) is [2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)N1CCOC(CO)C1.
What is the InChIKey of [2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is YSNQNRRPEYZYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-9-2-1-8(10(14)11(9)15)12(18)16-3-4-19-7(5-16)6-17/h1-2,7,17H,3-6H2.
What are the key properties of [2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone?
[2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 275.23 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 81209075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).