(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine

C11H13F3N4O — CID 141253176

IUPAC(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine
SMILESNC1=C[C@H](CCOc2nccc(C(F)(F)F)n2)CN1
InChIInChI=1S/C11H13F3N4O/c12-11(13,14)8-1-3-16-10(18-8)19-4-2-7-5-9(15)17-6-7/h1,3,5,7,17H,2,4,6,15H2/t7-/m0/s1
InChIKeyQOQSYRJIQCIBBK-ZETCQYMHSA-N
MW274.25 g/mol
LogP1.28
Rot. Bonds4

About (3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine

(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine (PubChem CID 141253176) has the molecular formula C11H13F3N4O and a molecular weight of 274.25 g/mol. Its IUPAC name is (3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine.

Molecular Properties

Compound Name(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine
PubChem CID141253176
Molecular FormulaC11H13F3N4O
Molecular Weight274.25 g/mol
Exact Mass274.10
IUPAC Name(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine
SMILESNC1=C[C@H](CCOc2nccc(C(F)(F)F)n2)CN1
InChIInChI=1S/C11H13F3N4O/c12-11(13,14)8-1-3-16-10(18-8)19-4-2-7-5-9(15)17-6-7/h1,3,5,7,17H,2,4,6,15H2/t7-/m0/s1
InChIKeyQOQSYRJIQCIBBK-ZETCQYMHSA-N
XLogP1.28
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine?
The IUPAC name of (3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine (CID 141253176) is (3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine.
What is the SMILES notation for (3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine?
The canonical SMILES for (3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine is NC1=C[C@H](CCOc2nccc(C(F)(F)F)n2)CN1.
What is the InChIKey of (3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine?
The InChIKey is QOQSYRJIQCIBBK-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13F3N4O/c12-11(13,14)8-1-3-16-10(18-8)19-4-2-7-5-9(15)17-6-7/h1,3,5,7,17H,2,4,6,15H2/t7-/m0/s1.
What are the key properties of (3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine?
(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine has a molecular weight of 274.25 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyethyl]-2,3-dihydro-1H-pyrrol-5-amine is sourced from PubChem (CID 141253176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).