methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate

C12H13BrFNO3 — CID 177331102

IUPACmethyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(Br)c(F)c(N2CCOCC2)c1
InChIInChI=1S/C12H13BrFNO3/c1-17-12(16)8-6-9(13)11(14)10(7-8)15-2-4-18-5-3-15/h6-7H,2-5H2,1H3
InChIKeyUOPMMTDIAKMSLS-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.21
Rot. Bonds2

About methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate

methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate (PubChem CID 177331102) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate
PubChem CID177331102
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Namemethyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(Br)c(F)c(N2CCOCC2)c1
InChIInChI=1S/C12H13BrFNO3/c1-17-12(16)8-6-9(13)11(14)10(7-8)15-2-4-18-5-3-15/h6-7H,2-5H2,1H3
InChIKeyUOPMMTDIAKMSLS-UHFFFAOYSA-N
XLogP2.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-morpholin-4-ylbenzoate
CID 7148400
methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
4-bromo-N-(3-fluoro-4-morpholin-4-ylphenyl)-3,5-dimethoxybenzamide
CID 56500087
methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336384
dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632871
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 2-morpholin-4-yl-5-sulfanylbenzoate
CID 71105835
(5-bromo-2-methoxy-4-morpholin-4-ylphenyl)carbamic acid
CID 139510840
methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate
CID 177332221
N-(2,4-difluoro-6-morpholin-4-ylphenyl)acetamide
CID 177251713

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate?
The IUPAC name of methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate (CID 177331102) is methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate is COC(=O)c1cc(Br)c(F)c(N2CCOCC2)c1.
What is the InChIKey of methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate?
The InChIKey is UOPMMTDIAKMSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-17-12(16)8-6-9(13)11(14)10(7-8)15-2-4-18-5-3-15/h6-7H,2-5H2,1H3.
What are the key properties of methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate?
methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate has a molecular weight of 318.14 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate is sourced from PubChem (CID 177331102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).