5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

C13H12FN3O2 — CID 3152479

IUPAC5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCCNc1oc(COc2ccc(F)cc2)nc1C#N
InChIInChI=1S/C13H12FN3O2/c1-2-16-13-11(7-15)17-12(19-13)8-18-10-5-3-9(14)4-6-10/h3-6,16H,2,8H2,1H3
InChIKeyXTIDTHQQOPBGFT-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.70
Rot. Bonds5

About 5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 3152479) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
PubChem CID3152479
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCCNc1oc(COc2ccc(F)cc2)nc1C#N
InChIInChI=1S/C13H12FN3O2/c1-2-16-13-11(7-15)17-12(19-13)8-18-10-5-3-9(14)4-6-10/h3-6,16H,2,8H2,1H3
InChIKeyXTIDTHQQOPBGFT-UHFFFAOYSA-N
XLogP2.70
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 3152479) is 5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is CCNc1oc(COc2ccc(F)cc2)nc1C#N.
What is the InChIKey of 5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is XTIDTHQQOPBGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-2-16-13-11(7-15)17-12(19-13)8-18-10-5-3-9(14)4-6-10/h3-6,16H,2,8H2,1H3.
What are the key properties of 5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 261.26 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 3152479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).