(3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate

C14H24F3NO3 — CID 166293747

IUPAC(3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCC(C)C1COCCC1OC(=O)CCN(C)CC(F)(F)F
InChIInChI=1S/C14H24F3NO3/c1-10(2)11-8-20-7-5-12(11)21-13(19)4-6-18(3)9-14(15,16)17/h10-12H,4-9H2,1-3H3
InChIKeyPSTLOVIOUBOSBI-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.47
Rot. Bonds6

About (3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate

(3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 166293747) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Name(3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID166293747
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Name(3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCC(C)C1COCCC1OC(=O)CCN(C)CC(F)(F)F
InChIInChI=1S/C14H24F3NO3/c1-10(2)11-8-20-7-5-12(11)21-13(19)4-6-18(3)9-14(15,16)17/h10-12H,4-9H2,1-3H3
InChIKeyPSTLOVIOUBOSBI-UHFFFAOYSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of (3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate (CID 166293747) is (3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for (3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for (3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate is CC(C)C1COCCC1OC(=O)CCN(C)CC(F)(F)F.
What is the InChIKey of (3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is PSTLOVIOUBOSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-10(2)11-8-20-7-5-12(11)21-13(19)4-6-18(3)9-14(15,16)17/h10-12H,4-9H2,1-3H3.
What are the key properties of (3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate?
(3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 311.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yloxan-4-yl) 3-[methyl(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 166293747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).