4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide

C16H13FN2O2 — CID 114486266

IUPAC4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1COc1ccc(C#N)c(F)c1
InChIInChI=1S/C16H13FN2O2/c1-10-6-11(16(19)20)2-3-13(10)9-21-14-5-4-12(8-18)15(17)7-14/h2-7H,9H2,1H3,(H2,19,20)
InChIKeyUVUPQSYFYRXRQO-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.68
Rot. Bonds4

About 4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide

4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide (PubChem CID 114486266) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide
PubChem CID114486266
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1COc1ccc(C#N)c(F)c1
InChIInChI=1S/C16H13FN2O2/c1-10-6-11(16(19)20)2-3-13(10)9-21-14-5-4-12(8-18)15(17)7-14/h2-7H,9H2,1H3,(H2,19,20)
InChIKeyUVUPQSYFYRXRQO-UHFFFAOYSA-N
XLogP2.68
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide?
The IUPAC name of 4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide (CID 114486266) is 4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide.
What is the SMILES notation for 4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide?
The canonical SMILES for 4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1COc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide?
The InChIKey is UVUPQSYFYRXRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-10-6-11(16(19)20)2-3-13(10)9-21-14-5-4-12(8-18)15(17)7-14/h2-7H,9H2,1H3,(H2,19,20).
What are the key properties of 4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide?
4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide has a molecular weight of 284.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-3-fluorophenoxy)methyl]-3-methylbenzamide is sourced from PubChem (CID 114486266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).