3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine

C8H10F3N3 — CID 63226377

IUPAC3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine
SMILESFC(F)(F)CCNCc1ncccn1
InChIInChI=1S/C8H10F3N3/c9-8(10,11)2-5-12-6-7-13-3-1-4-14-7/h1,3-4,12H,2,5-6H2
InChIKeyCGSKZDJOHXBDLE-UHFFFAOYSA-N
MW205.18 g/mol
LogP1.52
Rot. Bonds4

About 3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine

3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine (PubChem CID 63226377) has the molecular formula C8H10F3N3 and a molecular weight of 205.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine
PubChem CID63226377
Molecular FormulaC8H10F3N3
Molecular Weight205.18 g/mol
Exact Mass205.08
IUPAC Name3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine
SMILESFC(F)(F)CCNCc1ncccn1
InChIInChI=1S/C8H10F3N3/c9-8(10,11)2-5-12-6-7-13-3-1-4-14-7/h1,3-4,12H,2,5-6H2
InChIKeyCGSKZDJOHXBDLE-UHFFFAOYSA-N
XLogP1.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine (CID 63226377) is 3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine is FC(F)(F)CCNCc1ncccn1.
What is the InChIKey of 3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine?
The InChIKey is CGSKZDJOHXBDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3/c9-8(10,11)2-5-12-6-7-13-3-1-4-14-7/h1,3-4,12H,2,5-6H2.
What are the key properties of 3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine?
3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine has a molecular weight of 205.18 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(pyrimidin-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 63226377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).