1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine

C16H21F3N2O3 — CID 75498060

IUPAC1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine
SMILESFC(F)(F)C(Cc1ccncc1)NCC1COC2(CCOCC2)O1
InChIInChI=1S/C16H21F3N2O3/c17-16(18,19)14(9-12-1-5-20-6-2-12)21-10-13-11-23-15(24-13)3-7-22-8-4-15/h1-2,5-6,13-14,21H,3-4,7-11H2
InChIKeyQPJJMMVRPBTGOJ-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.07
Rot. Bonds5

About 1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine

1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine (PubChem CID 75498060) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine
PubChem CID75498060
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine
SMILESFC(F)(F)C(Cc1ccncc1)NCC1COC2(CCOCC2)O1
InChIInChI=1S/C16H21F3N2O3/c17-16(18,19)14(9-12-1-5-20-6-2-12)21-10-13-11-23-15(24-13)3-7-22-8-4-15/h1-2,5-6,13-14,21H,3-4,7-11H2
InChIKeyQPJJMMVRPBTGOJ-UHFFFAOYSA-N
XLogP2.07
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine (CID 75498060) is 1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine is FC(F)(F)C(Cc1ccncc1)NCC1COC2(CCOCC2)O1.
What is the InChIKey of 1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine?
The InChIKey is QPJJMMVRPBTGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c17-16(18,19)14(9-12-1-5-20-6-2-12)21-10-13-11-23-15(24-13)3-7-22-8-4-15/h1-2,5-6,13-14,21H,3-4,7-11H2.
What are the key properties of 1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine?
1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine has a molecular weight of 346.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-pyridin-4-yl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-2-amine is sourced from PubChem (CID 75498060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).