N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine

C11H16F3N3 — CID 79964002

IUPACN-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(CCC(F)(F)F)n1
InChIInChI=1S/C11H16F3N3/c1-2-6-15-8-9-4-7-16-10(17-9)3-5-11(12,13)14/h4,7,15H,2-3,5-6,8H2,1H3
InChIKeyUOWALCAHDDNDHR-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.47
Rot. Bonds6

About N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine

N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine (PubChem CID 79964002) has the molecular formula C11H16F3N3 and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine
PubChem CID79964002
Molecular FormulaC11H16F3N3
Molecular Weight247.26 g/mol
Exact Mass247.13
IUPAC NameN-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(CCC(F)(F)F)n1
InChIInChI=1S/C11H16F3N3/c1-2-6-15-8-9-4-7-16-10(17-9)3-5-11(12,13)14/h4,7,15H,2-3,5-6,8H2,1H3
InChIKeyUOWALCAHDDNDHR-UHFFFAOYSA-N
XLogP2.47
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.47
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 N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine (CID 79964002) is N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine is CCCNCc1ccnc(CCC(F)(F)F)n1.
What is the InChIKey of N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine?
The InChIKey is UOWALCAHDDNDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3/c1-2-6-15-8-9-4-7-16-10(17-9)3-5-11(12,13)14/h4,7,15H,2-3,5-6,8H2,1H3.
What are the key properties of N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine?
N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine has a molecular weight of 247.26 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 79964002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).