N-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

C15H12F3N3O — CID 43049478

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(C(F)(F)F)n1)c1cc2ccccc2o1
InChIInChI=1S/C15H12F3N3O/c1-9(12-8-10-4-2-3-5-11(10)22-12)20-14-19-7-6-13(21-14)15(16,17)18/h2-9H,1H3,(H,19,20,21)
InChIKeyYRFXAHQQSPDQDN-UHFFFAOYSA-N
MW307.28 g/mol
LogP4.41
Rot. Bonds3

About N-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 43049478) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID43049478
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(C(F)(F)F)n1)c1cc2ccccc2o1
InChIInChI=1S/C15H12F3N3O/c1-9(12-8-10-4-2-3-5-11(10)22-12)20-14-19-7-6-13(21-14)15(16,17)18/h2-9H,1H3,(H,19,20,21)
InChIKeyYRFXAHQQSPDQDN-UHFFFAOYSA-N
XLogP4.41
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 43049478) is N-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine is CC(Nc1nccc(C(F)(F)F)n1)c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is YRFXAHQQSPDQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c1-9(12-8-10-4-2-3-5-11(10)22-12)20-14-19-7-6-13(21-14)15(16,17)18/h2-9H,1H3,(H,19,20,21).
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 307.28 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 43049478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).