(3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine

C16H15F3N4O — CID 46885178

IUPAC(3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine
SMILESCN[C@@H]1CCN(c2ncnc3c2oc2ccc(C(F)(F)F)cc23)C1
InChIInChI=1S/C16H15F3N4O/c1-20-10-4-5-23(7-10)15-14-13(21-8-22-15)11-6-9(16(17,18)19)2-3-12(11)24-14/h2-3,6,8,10,20H,4-5,7H2,1H3/t10-/m1/s1
InChIKeyWCKXGLVEVPSPGY-SNVBAGLBSA-N
MW336.32 g/mol
LogP3.19
Rot. Bonds2

About (3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine

(3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine (PubChem CID 46885178) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is (3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine
PubChem CID46885178
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name(3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine
SMILESCN[C@@H]1CCN(c2ncnc3c2oc2ccc(C(F)(F)F)cc23)C1
InChIInChI=1S/C16H15F3N4O/c1-20-10-4-5-23(7-10)15-14-13(21-8-22-15)11-6-9(16(17,18)19)2-3-12(11)24-14/h2-3,6,8,10,20H,4-5,7H2,1H3/t10-/m1/s1
InChIKeyWCKXGLVEVPSPGY-SNVBAGLBSA-N
XLogP3.19
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The IUPAC name of (3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine (CID 46885178) is (3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine is CN[C@@H]1CCN(c2ncnc3c2oc2ccc(C(F)(F)F)cc23)C1.
What is the InChIKey of (3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The InChIKey is WCKXGLVEVPSPGY-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15F3N4O/c1-20-10-4-5-23(7-10)15-14-13(21-8-22-15)11-6-9(16(17,18)19)2-3-12(11)24-14/h2-3,6,8,10,20H,4-5,7H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine?
(3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine has a molecular weight of 336.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-1-[8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 46885178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).