4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid

C12H13BrFNO2S — CID 82906331

IUPAC4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1Cc1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFNO2S/c13-10-5-9(14)2-1-8(10)6-15-3-4-18-7-11(15)12(16)17/h1-2,5,11H,3-4,6-7H2,(H,16,17)
InChIKeyOGUPJEYUNGUJRF-UHFFFAOYSA-N
MW334.21 g/mol
LogP2.59
Rot. Bonds3

About 4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid

4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906331) has the molecular formula C12H13BrFNO2S and a molecular weight of 334.21 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
PubChem CID82906331
Molecular FormulaC12H13BrFNO2S
Molecular Weight334.21 g/mol
Exact Mass332.98
IUPAC Name4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1Cc1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFNO2S/c13-10-5-9(14)2-1-8(10)6-15-3-4-18-7-11(15)12(16)17/h1-2,5,11H,3-4,6-7H2,(H,16,17)
InChIKeyOGUPJEYUNGUJRF-UHFFFAOYSA-N
XLogP2.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 114346538
4-[(5-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 105372473
4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 82905294
4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 82909459
4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
CID 107118842
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056522
2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol
CID 79971539
(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 119914283
(3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086257
4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906393
2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17437916

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid (CID 82906331) is 4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1Cc1ccc(F)cc1Br.
What is the InChIKey of 4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid?
The InChIKey is OGUPJEYUNGUJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2S/c13-10-5-9(14)2-1-8(10)6-15-3-4-18-7-11(15)12(16)17/h1-2,5,11H,3-4,6-7H2,(H,16,17).
What are the key properties of 4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid?
4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid has a molecular weight of 334.21 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).