3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile

C15H10FNO2 — CID 126636524

IUPAC3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile
SMILESCc1cc(F)ccc1Oc1cc(C#N)ccc1C=O
InChIInChI=1S/C15H10FNO2/c1-10-6-13(16)4-5-14(10)19-15-7-11(8-17)2-3-12(15)9-18/h2-7,9H,1H3
InChIKeyPUGFBMXZULMBCR-UHFFFAOYSA-N
MW255.25 g/mol
LogP3.61
Rot. Bonds3

About 3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile

3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile (PubChem CID 126636524) has the molecular formula C15H10FNO2 and a molecular weight of 255.25 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile
PubChem CID126636524
Molecular FormulaC15H10FNO2
Molecular Weight255.25 g/mol
Exact Mass255.07
IUPAC Name3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile
SMILESCc1cc(F)ccc1Oc1cc(C#N)ccc1C=O
InChIInChI=1S/C15H10FNO2/c1-10-6-13(16)4-5-14(10)19-15-7-11(8-17)2-3-12(15)9-18/h2-7,9H,1H3
InChIKeyPUGFBMXZULMBCR-UHFFFAOYSA-N
XLogP3.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile
CID 62368179
4-(5-chloro-2-formylphenoxy)-3-fluorobenzonitrile
CID 107665713
4-(2-fluorophenoxy)-3-methylbenzonitrile
CID 54934331
4-fluoro-2-methylbenzaldehyde
CID 2783217
2-(4-fluoro-2-methylphenoxy)-5-methylbenzonitrile
CID 114017002
3-(4-fluorophenyl)-4-formylbenzonitrile
CID 102284559
4-(2-ethylphenoxy)-3-methylbenzonitrile
CID 63513090
3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile
CID 107697217
4-fluoro-2-methyl-1-(2-methylphenoxy)benzene
CID 69045546
4-(2-iodophenoxy)-3-methylbenzonitrile
CID 55219826
4-(2-chlorophenoxy)-3-methylbenzonitrile
CID 54934374
4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile
CID 51892162

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile?
The IUPAC name of 3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile (CID 126636524) is 3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile.
What is the SMILES notation for 3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile?
The canonical SMILES for 3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile is Cc1cc(F)ccc1Oc1cc(C#N)ccc1C=O.
What is the InChIKey of 3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile?
The InChIKey is PUGFBMXZULMBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2/c1-10-6-13(16)4-5-14(10)19-15-7-11(8-17)2-3-12(15)9-18/h2-7,9H,1H3.
What are the key properties of 3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile?
3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile has a molecular weight of 255.25 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile is sourced from PubChem (CID 126636524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).