3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile

C14H12FN3O — CID 163917292

IUPAC3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile
SMILESCCc1nc(OCc2cccc(C#N)c2)ncc1F
InChIInChI=1S/C14H12FN3O/c1-2-13-12(15)8-17-14(18-13)19-9-11-5-3-4-10(6-11)7-16/h3-6,8H,2,9H2,1H3
InChIKeyQXJCMKJQRGWWET-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.63
Rot. Bonds4

About 3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile

3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile (PubChem CID 163917292) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile
PubChem CID163917292
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile
SMILESCCc1nc(OCc2cccc(C#N)c2)ncc1F
InChIInChI=1S/C14H12FN3O/c1-2-13-12(15)8-17-14(18-13)19-9-11-5-3-4-10(6-11)7-16/h3-6,8H,2,9H2,1H3
InChIKeyQXJCMKJQRGWWET-UHFFFAOYSA-N
XLogP2.63
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
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3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
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3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile?
The IUPAC name of 3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile (CID 163917292) is 3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile?
The canonical SMILES for 3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile is CCc1nc(OCc2cccc(C#N)c2)ncc1F.
What is the InChIKey of 3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile?
The InChIKey is QXJCMKJQRGWWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c1-2-13-12(15)8-17-14(18-13)19-9-11-5-3-4-10(6-11)7-16/h3-6,8H,2,9H2,1H3.
What are the key properties of 3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile?
3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile has a molecular weight of 257.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-fluoropyrimidin-2-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 163917292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).