3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine

C5H9FN2 — CID 140970490

IUPAC3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine
SMILESFCN1C=CCNC1
InChIInChI=1S/C5H9FN2/c6-4-8-3-1-2-7-5-8/h1,3,7H,2,4-5H2
InChIKeyAOIYZXROKICDMV-UHFFFAOYSA-N
MW116.14 g/mol
LogP0.29
Rot. Bonds1

About 3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine

3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine (PubChem CID 140970490) has the molecular formula C5H9FN2 and a molecular weight of 116.14 g/mol. Its IUPAC name is 3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine.

Molecular Properties

Compound Name3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine
PubChem CID140970490
Molecular FormulaC5H9FN2
Molecular Weight116.14 g/mol
Exact Mass116.07
IUPAC Name3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine
SMILESFCN1C=CCNC1
InChIInChI=1S/C5H9FN2/c6-4-8-3-1-2-7-5-8/h1,3,7H,2,4-5H2
InChIKeyAOIYZXROKICDMV-UHFFFAOYSA-N
XLogP0.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.14
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine?
The IUPAC name of 3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine (CID 140970490) is 3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine.
What is the SMILES notation for 3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine?
The canonical SMILES for 3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine is FCN1C=CCNC1.
What is the InChIKey of 3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine?
The InChIKey is AOIYZXROKICDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FN2/c6-4-8-3-1-2-7-5-8/h1,3,7H,2,4-5H2.
What are the key properties of 3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine?
3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine has a molecular weight of 116.14 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-2,6-dihydro-1H-pyrimidine is sourced from PubChem (CID 140970490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).