[2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone

C13H14F3NO2S — CID 164894079

IUPAC[2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)N1CCSCC1
InChIInChI=1S/C13H14F3NO2S/c1-19-11-3-2-9(13(14,15)16)8-10(11)12(18)17-4-6-20-7-5-17/h2-3,8H,4-7H2,1H3
InChIKeyHQAYPCPFBKIUQN-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.90
Rot. Bonds2

About [2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone

[2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone (PubChem CID 164894079) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is [2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
PubChem CID164894079
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name[2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)N1CCSCC1
InChIInChI=1S/C13H14F3NO2S/c1-19-11-3-2-9(13(14,15)16)8-10(11)12(18)17-4-6-20-7-5-17/h2-3,8H,4-7H2,1H3
InChIKeyHQAYPCPFBKIUQN-UHFFFAOYSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110761321
(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 50882718
(5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 61418709
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
4-(5-tert-butyl-2-methoxybenzoyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812357
[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110815091
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108544120
4-methoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 18776283
2-amino-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 84706087
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 146009309

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone (CID 164894079) is [2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone is COc1ccc(C(F)(F)F)cc1C(=O)N1CCSCC1.
What is the InChIKey of [2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is HQAYPCPFBKIUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c1-19-11-3-2-9(13(14,15)16)8-10(11)12(18)17-4-6-20-7-5-17/h2-3,8H,4-7H2,1H3.
What are the key properties of [2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone?
[2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 305.32 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 164894079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).