(1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol

C16H16F3N3O — CID 56874678

IUPAC(1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESO[C@H]1Cc2ccccc2[C@H]1Nc1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)7-5-11-6-8-20-15(21-11)22-14-12-4-2-1-3-10(12)9-13(14)23/h1-4,6,8,13-14,23H,5,7,9H2,(H,20,21,22)/t13-,14+/m0/s1
InChIKeyHURWGUJXCXXPAX-UONOGXRCSA-N
MW323.32 g/mol
LogP3.04
Rot. Bonds4

About (1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol

(1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 56874678) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is (1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
PubChem CID56874678
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name(1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESO[C@H]1Cc2ccccc2[C@H]1Nc1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)7-5-11-6-8-20-15(21-11)22-14-12-4-2-1-3-10(12)9-13(14)23/h1-4,6,8,13-14,23H,5,7,9H2,(H,20,21,22)/t13-,14+/m0/s1
InChIKeyHURWGUJXCXXPAX-UONOGXRCSA-N
XLogP3.04
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol (CID 56874678) is (1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol is O[C@H]1Cc2ccccc2[C@H]1Nc1nccc(CCC(F)(F)F)n1.
What is the InChIKey of (1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is HURWGUJXCXXPAX-UONOGXRCSA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)7-5-11-6-8-20-15(21-11)22-14-12-4-2-1-3-10(12)9-13(14)23/h1-4,6,8,13-14,23H,5,7,9H2,(H,20,21,22)/t13-,14+/m0/s1.
What are the key properties of (1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 323.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 56874678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).