N-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

C13H18F3N3O — CID 62748724

IUPACN-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESFC(F)(F)COC1CCCC(NCc2ccncn2)C1
InChIInChI=1S/C13H18F3N3O/c14-13(15,16)8-20-12-3-1-2-10(6-12)18-7-11-4-5-17-9-19-11/h4-5,9-10,12,18H,1-3,6-8H2
InChIKeyGOYVXJXBYDUSAB-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.46
Rot. Bonds5

About N-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

N-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (PubChem CID 62748724) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is N-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
PubChem CID62748724
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC NameN-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESFC(F)(F)COC1CCCC(NCc2ccncn2)C1
InChIInChI=1S/C13H18F3N3O/c14-13(15,16)8-20-12-3-1-2-10(6-12)18-7-11-4-5-17-9-19-11/h4-5,9-10,12,18H,1-3,6-8H2
InChIKeyGOYVXJXBYDUSAB-UHFFFAOYSA-N
XLogP2.46
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The IUPAC name of N-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (CID 62748724) is N-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.
What is the SMILES notation for N-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The canonical SMILES for N-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is FC(F)(F)COC1CCCC(NCc2ccncn2)C1.
What is the InChIKey of N-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The InChIKey is GOYVXJXBYDUSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c14-13(15,16)8-20-12-3-1-2-10(6-12)18-7-11-4-5-17-9-19-11/h4-5,9-10,12,18H,1-3,6-8H2.
What are the key properties of N-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
N-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine has a molecular weight of 289.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrimidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is sourced from PubChem (CID 62748724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).