methyl 4-[cyano(fluoro)methoxy]benzoate

C10H8FNO3 — CID 168787298

IUPACmethyl 4-[cyano(fluoro)methoxy]benzoate
SMILESCOC(=O)c1ccc(OC(F)C#N)cc1
InChIInChI=1S/C10H8FNO3/c1-14-10(13)7-2-4-8(5-3-7)15-9(11)6-12/h2-5,9H,1H3
InChIKeyLAUQDZNVNGZMRB-UHFFFAOYSA-N
MW209.18 g/mol
LogP1.67
Rot. Bonds3

About methyl 4-[cyano(fluoro)methoxy]benzoate

methyl 4-[cyano(fluoro)methoxy]benzoate (PubChem CID 168787298) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is methyl 4-[cyano(fluoro)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[cyano(fluoro)methoxy]benzoate
PubChem CID168787298
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Namemethyl 4-[cyano(fluoro)methoxy]benzoate
SMILESCOC(=O)c1ccc(OC(F)C#N)cc1
InChIInChI=1S/C10H8FNO3/c1-14-10(13)7-2-4-8(5-3-7)15-9(11)6-12/h2-5,9H,1H3
InChIKeyLAUQDZNVNGZMRB-UHFFFAOYSA-N
XLogP1.67
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(1-cyanopropoxy)benzoate
CID 65019391
methyl 4-cyanatobenzoate
CID 54315897
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
methyl 4-(1-methoxy-2-oxopropoxy)benzoate
CID 142280334
methyl 4-methoxycarbonyloxybenzoate
CID 584598
methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 58407547
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081
methyl 4-[4-(4-propan-2-yloxyphenoxy)phenyl]benzoate
CID 155173763
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyano(fluoro)methoxy]benzoate?
The IUPAC name of methyl 4-[cyano(fluoro)methoxy]benzoate (CID 168787298) is methyl 4-[cyano(fluoro)methoxy]benzoate.
What is the SMILES notation for methyl 4-[cyano(fluoro)methoxy]benzoate?
The canonical SMILES for methyl 4-[cyano(fluoro)methoxy]benzoate is COC(=O)c1ccc(OC(F)C#N)cc1.
What is the InChIKey of methyl 4-[cyano(fluoro)methoxy]benzoate?
The InChIKey is LAUQDZNVNGZMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3/c1-14-10(13)7-2-4-8(5-3-7)15-9(11)6-12/h2-5,9H,1H3.
What are the key properties of methyl 4-[cyano(fluoro)methoxy]benzoate?
methyl 4-[cyano(fluoro)methoxy]benzoate has a molecular weight of 209.18 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyano(fluoro)methoxy]benzoate is sourced from PubChem (CID 168787298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).