methyl 5-(cyanomethyl)-2-fluorobenzoate

C10H8FNO2 — CID 68844953

IUPACmethyl 5-(cyanomethyl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(CC#N)ccc1F
InChIInChI=1S/C10H8FNO2/c1-14-10(13)8-6-7(4-5-12)2-3-9(8)11/h2-3,6H,4H2,1H3
InChIKeyMDKOMIRNYDDOBD-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.68
Rot. Bonds2

About methyl 5-(cyanomethyl)-2-fluorobenzoate

methyl 5-(cyanomethyl)-2-fluorobenzoate (PubChem CID 68844953) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is methyl 5-(cyanomethyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(cyanomethyl)-2-fluorobenzoate
PubChem CID68844953
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Namemethyl 5-(cyanomethyl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(CC#N)ccc1F
InChIInChI=1S/C10H8FNO2/c1-14-10(13)8-6-7(4-5-12)2-3-9(8)11/h2-3,6H,4H2,1H3
InChIKeyMDKOMIRNYDDOBD-UHFFFAOYSA-N
XLogP1.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate
CID 117295477
methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate
CID 117319076
methyl 2-fluoro-5-(2-oxoethyl)benzoate
CID 57443298
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate
CID 142811303
methyl 2-fluoro-5-iodobenzoate
CID 24820379
methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate
CID 170469862
N-[4-(cyanomethyl)phenyl]-2-fluoro-5-methylbenzamide
CID 62515692
2-(3-acetyl-4-chlorophenyl)acetonitrile
CID 155264385
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate
CID 82179452
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyanomethyl)-2-fluorobenzoate?
The IUPAC name of methyl 5-(cyanomethyl)-2-fluorobenzoate (CID 68844953) is methyl 5-(cyanomethyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 5-(cyanomethyl)-2-fluorobenzoate?
The canonical SMILES for methyl 5-(cyanomethyl)-2-fluorobenzoate is COC(=O)c1cc(CC#N)ccc1F.
What is the InChIKey of methyl 5-(cyanomethyl)-2-fluorobenzoate?
The InChIKey is MDKOMIRNYDDOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2/c1-14-10(13)8-6-7(4-5-12)2-3-9(8)11/h2-3,6H,4H2,1H3.
What are the key properties of methyl 5-(cyanomethyl)-2-fluorobenzoate?
methyl 5-(cyanomethyl)-2-fluorobenzoate has a molecular weight of 193.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyanomethyl)-2-fluorobenzoate is sourced from PubChem (CID 68844953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).