4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile

C12H9F3N2O3 — CID 79674344

IUPAC4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2cc(F)c(F)c(O)c2F)CCO1
InChIInChI=1S/C12H9F3N2O3/c13-8-3-7(9(14)11(18)10(8)15)12(19)17-1-2-20-6(4-16)5-17/h3,6,18H,1-2,5H2
InChIKeyTYJYGWFYIOUNOB-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.17
Rot. Bonds1

About 4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile

4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile (PubChem CID 79674344) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile
PubChem CID79674344
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2cc(F)c(F)c(O)c2F)CCO1
InChIInChI=1S/C12H9F3N2O3/c13-8-3-7(9(14)11(18)10(8)15)12(19)17-1-2-20-6(4-16)5-17/h3,6,18H,1-2,5H2
InChIKeyTYJYGWFYIOUNOB-UHFFFAOYSA-N
XLogP1.17
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-2-fluorobenzoyl)morpholine-2-carbonitrile
CID 78945835
4-(2-fluoro-4-methylbenzoyl)morpholine-2-carbonitrile
CID 71977681
[2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 81211072
4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile
CID 103892457
4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile
CID 78945954
4-(5-fluoro-2-methylbenzoyl)morpholine-2-carbonitrile
CID 78945949
morpholin-4-yl-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 61226112
4-(2,6-difluoro-3-methylbenzoyl)morpholine-2-carbonitrile
CID 82814599
4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile
CID 79662458
4-(3-chloro-4-fluorobenzoyl)morpholine-2-carbonitrile
CID 81435497
4-(3-aminonaphthalene-2-carbonyl)morpholine-2-carbonitrile
CID 79670203
4-[5-chloro-2-(methylamino)benzoyl]morpholine-2-carbonitrile
CID 79676191

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile (CID 79674344) is 4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile is N#CC1CN(C(=O)c2cc(F)c(F)c(O)c2F)CCO1.
What is the InChIKey of 4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile?
The InChIKey is TYJYGWFYIOUNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c13-8-3-7(9(14)11(18)10(8)15)12(19)17-1-2-20-6(4-16)5-17/h3,6,18H,1-2,5H2.
What are the key properties of 4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile?
4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile has a molecular weight of 286.21 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile is sourced from PubChem (CID 79674344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).