3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid

C17H18F6N2O4 — CID 87799327

IUPAC3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid
SMILESO=C(O)CCN(C(=O)N1CCOCC1)c1ccc(C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H18F6N2O4/c18-16(19,20)14(17(21,22)23)11-1-3-12(4-2-11)25(6-5-13(26)27)15(28)24-7-9-29-10-8-24/h1-4,14H,5-10H2,(H,26,27)
InChIKeyRRACPPHKJQCSKI-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.63
Rot. Bonds5

About 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid

3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid (PubChem CID 87799327) has the molecular formula C17H18F6N2O4 and a molecular weight of 428.33 g/mol. Its IUPAC name is 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid
PubChem CID87799327
Molecular FormulaC17H18F6N2O4
Molecular Weight428.33 g/mol
Exact Mass428.12
IUPAC Name3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid
SMILESO=C(O)CCN(C(=O)N1CCOCC1)c1ccc(C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H18F6N2O4/c18-16(19,20)14(17(21,22)23)11-1-3-12(4-2-11)25(6-5-13(26)27)15(28)24-7-9-29-10-8-24/h1-4,14H,5-10H2,(H,26,27)
InChIKeyRRACPPHKJQCSKI-UHFFFAOYSA-N
XLogP3.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid?
The IUPAC name of 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid (CID 87799327) is 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid is O=C(O)CCN(C(=O)N1CCOCC1)c1ccc(C(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid?
The InChIKey is RRACPPHKJQCSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N2O4/c18-16(19,20)14(17(21,22)23)11-1-3-12(4-2-11)25(6-5-13(26)27)15(28)24-7-9-29-10-8-24/h1-4,14H,5-10H2,(H,26,27).
What are the key properties of 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid?
3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid has a molecular weight of 428.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid is sourced from PubChem (CID 87799327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).