methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate

C11H10FNO2 — CID 117295477

IUPACmethyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(CC#N)cc(F)c1C
InChIInChI=1S/C11H10FNO2/c1-7-9(11(14)15-2)5-8(3-4-13)6-10(7)12/h5-6H,3H2,1-2H3
InChIKeyXVOXKERDZAKLBO-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.99
Rot. Bonds2

About methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate

methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate (PubChem CID 117295477) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate
PubChem CID117295477
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Namemethyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(CC#N)cc(F)c1C
InChIInChI=1S/C11H10FNO2/c1-7-9(11(14)15-2)5-8(3-4-13)6-10(7)12/h5-6H,3H2,1-2H3
InChIKeyXVOXKERDZAKLBO-UHFFFAOYSA-N
XLogP1.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate
CID 117319076
methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate
CID 117350958
4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
CID 117388529
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
2-(3-fluoro-4-methoxy-5-methylphenyl)acetonitrile
CID 84767810
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate
CID 175797074
methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 117393527
3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117390637

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate?
The IUPAC name of methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate (CID 117295477) is methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate.
What is the SMILES notation for methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate?
The canonical SMILES for methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate is COC(=O)c1cc(CC#N)cc(F)c1C.
What is the InChIKey of methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate?
The InChIKey is XVOXKERDZAKLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-7-9(11(14)15-2)5-8(3-4-13)6-10(7)12/h5-6H,3H2,1-2H3.
What are the key properties of methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate?
methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate has a molecular weight of 207.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate is sourced from PubChem (CID 117295477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).