2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

C12H12BrF3N2O3S — CID 57368052

IUPAC2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(N2CCOCC2)cc(C(F)(F)F)c1Br
InChIInChI=1S/C12H12BrF3N2O3S/c13-10-7(12(14,15)16)5-8(18-1-3-21-4-2-18)17-11(10)22-6-9(19)20/h5H,1-4,6H2,(H,19,20)
InChIKeyOVLQLHGGDCTNHA-UHFFFAOYSA-N
MW401.20 g/mol
LogP2.88
Rot. Bonds4

About 2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 57368052) has the molecular formula C12H12BrF3N2O3S and a molecular weight of 401.20 g/mol. Its IUPAC name is 2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID57368052
Molecular FormulaC12H12BrF3N2O3S
Molecular Weight401.20 g/mol
Exact Mass399.97
IUPAC Name2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(N2CCOCC2)cc(C(F)(F)F)c1Br
InChIInChI=1S/C12H12BrF3N2O3S/c13-10-7(12(14,15)16)5-8(18-1-3-21-4-2-18)17-11(10)22-6-9(19)20/h5H,1-4,6H2,(H,19,20)
InChIKeyOVLQLHGGDCTNHA-UHFFFAOYSA-N
XLogP2.88
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,6-dimorpholin-4-ylpyrimidin-2-yl)sulfanylacetic acid
CID 23993191
2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]amino]ethanol
CID 57368736
2-ethylsulfanyl-4-methyl-6-morpholin-4-ylpyridine-3-carboxylic acid
CID 67287463
2-ethylsulfanyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 67289352
methyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 91654805
3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid
CID 121472254
4-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]morpholine
CID 162764791
2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62957572
5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridine-2-carboxamide
CID 151222565
1-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylpropan-2-one
CID 4580656
2-ethylsulfanyl-4-methyl-6-morpholin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 67287002
6-fluoro-7-morpholin-4-yl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylic acid
CID 66602035

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (CID 57368052) is 2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is O=C(O)CSc1nc(N2CCOCC2)cc(C(F)(F)F)c1Br.
What is the InChIKey of 2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is OVLQLHGGDCTNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O3S/c13-10-7(12(14,15)16)5-8(18-1-3-21-4-2-18)17-11(10)22-6-9(19)20/h5H,1-4,6H2,(H,19,20).
What are the key properties of 2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 401.20 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 57368052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).