1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol

C13H17F3N2O3 — CID 136588817

IUPAC1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol
SMILESCC1(C)OC[C@H](C(O)CNc2ccncc2C(F)(F)F)O1
InChIInChI=1S/C13H17F3N2O3/c1-12(2)20-7-11(21-12)10(19)6-18-9-3-4-17-5-8(9)13(14,15)16/h3-5,10-11,19H,6-7H2,1-2H3,(H,17,18)/t10?,11-/m1/s1
InChIKeyVVNLHVGSEZRLQO-RRKGBCIJSA-N
MW306.28 g/mol
LogP2.02
Rot. Bonds4

About 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol

1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol (PubChem CID 136588817) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol
PubChem CID136588817
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol
SMILESCC1(C)OC[C@H](C(O)CNc2ccncc2C(F)(F)F)O1
InChIInChI=1S/C13H17F3N2O3/c1-12(2)20-7-11(21-12)10(19)6-18-9-3-4-17-5-8(9)13(14,15)16/h3-5,10-11,19H,6-7H2,1-2H3,(H,17,18)/t10?,11-/m1/s1
InChIKeyVVNLHVGSEZRLQO-RRKGBCIJSA-N
XLogP2.02
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol?
The IUPAC name of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol (CID 136588817) is 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol.
What is the SMILES notation for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol?
The canonical SMILES for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol is CC1(C)OC[C@H](C(O)CNc2ccncc2C(F)(F)F)O1.
What is the InChIKey of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol?
The InChIKey is VVNLHVGSEZRLQO-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-12(2)20-7-11(21-12)10(19)6-18-9-3-4-17-5-8(9)13(14,15)16/h3-5,10-11,19H,6-7H2,1-2H3,(H,17,18)/t10?,11-/m1/s1.
What are the key properties of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol?
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol has a molecular weight of 306.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethanol is sourced from PubChem (CID 136588817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).