N-[(2-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

C11H16F3N3O — CID 54962080

IUPACN-[(2-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCc1nccc(CNCCCOCC(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O/c1-9-16-5-3-10(17-9)7-15-4-2-6-18-8-11(12,13)14/h3,5,15H,2,4,6-8H2,1H3
InChIKeyGJKPMDNZHWQHKK-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.84
Rot. Bonds7

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

N-[(2-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 54962080) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is N-[(2-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(2-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID54962080
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC NameN-[(2-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCc1nccc(CNCCCOCC(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O/c1-9-16-5-3-10(17-9)7-15-4-2-6-18-8-11(12,13)14/h3,5,15H,2,4,6-8H2,1H3
InChIKeyGJKPMDNZHWQHKK-UHFFFAOYSA-N
XLogP1.84
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-[(2-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 54962080) is N-[(2-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-[(2-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-[(2-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is Cc1nccc(CNCCCOCC(F)(F)F)n1.
What is the InChIKey of N-[(2-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is GJKPMDNZHWQHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-9-16-5-3-10(17-9)7-15-4-2-6-18-8-11(12,13)14/h3,5,15H,2,4,6-8H2,1H3.
What are the key properties of N-[(2-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-[(2-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 263.26 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrimidin-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 54962080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).