(2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone

C13H14F3NOS — CID 115661644

IUPAC(2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone
SMILESCCC1CN(C(=O)c2cc(F)c(F)c(F)c2)CCS1
InChIInChI=1S/C13H14F3NOS/c1-2-9-7-17(3-4-19-9)13(18)8-5-10(14)12(16)11(15)6-8/h5-6,9H,2-4,7H2,1H3
InChIKeyFSHFVQHIUJIIAX-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.07
Rot. Bonds2

About (2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone

(2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone (PubChem CID 115661644) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is (2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name(2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone
PubChem CID115661644
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name(2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone
SMILESCCC1CN(C(=O)c2cc(F)c(F)c(F)c2)CCS1
InChIInChI=1S/C13H14F3NOS/c1-2-9-7-17(3-4-19-9)13(18)8-5-10(14)12(16)11(15)6-8/h5-6,9H,2-4,7H2,1H3
InChIKeyFSHFVQHIUJIIAX-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride
CID 119791768
(3-ethylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 55158690
(4-ethylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63188938
(2-ethylthiomorpholin-4-yl)-[3-fluoro-2-(methylamino)-4-pyridinyl]methanone
CID 105387603
(2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone
CID 103740719
1-(2-ethylthiomorpholin-4-yl)ethanone
CID 115661648
3H-benzimidazol-5-yl-(2-ethylthiomorpholin-4-yl)methanone
CID 115665119
(2-ethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone
CID 115661612
(4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone
CID 115661665
[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 55159465
3-amino-1-(2-ethylthiomorpholin-4-yl)propan-1-one
CID 115734525
(3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119580698

Frequently Asked Questions

What is the IUPAC name of (2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of (2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone (CID 115661644) is (2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for (2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for (2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone is CCC1CN(C(=O)c2cc(F)c(F)c(F)c2)CCS1.
What is the InChIKey of (2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone?
The InChIKey is FSHFVQHIUJIIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS/c1-2-9-7-17(3-4-19-9)13(18)8-5-10(14)12(16)11(15)6-8/h5-6,9H,2-4,7H2,1H3.
What are the key properties of (2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone?
(2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone has a molecular weight of 289.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 115661644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).