4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid

C12H20F2N2O4 — CID 68822399

IUPAC4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid
SMILESCCCC(F)(F)CC(NC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C12H20F2N2O4/c1-2-3-12(13,14)8-9(10(17)18)15-11(19)16-4-6-20-7-5-16/h9H,2-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyCRCSGKKYADNIER-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.31
Rot. Bonds6

About 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid

4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid (PubChem CID 68822399) has the molecular formula C12H20F2N2O4 and a molecular weight of 294.30 g/mol. Its IUPAC name is 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid.

Molecular Properties

Compound Name4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid
PubChem CID68822399
Molecular FormulaC12H20F2N2O4
Molecular Weight294.30 g/mol
Exact Mass294.14
IUPAC Name4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid
SMILESCCCC(F)(F)CC(NC(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C12H20F2N2O4/c1-2-3-12(13,14)8-9(10(17)18)15-11(19)16-4-6-20-7-5-16/h9H,2-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyCRCSGKKYADNIER-UHFFFAOYSA-N
XLogP1.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid?
The IUPAC name of 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid (CID 68822399) is 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid.
What is the SMILES notation for 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid?
The canonical SMILES for 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid is CCCC(F)(F)CC(NC(=O)N1CCOCC1)C(=O)O.
What is the InChIKey of 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid?
The InChIKey is CRCSGKKYADNIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O4/c1-2-3-12(13,14)8-9(10(17)18)15-11(19)16-4-6-20-7-5-16/h9H,2-8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid?
4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid has a molecular weight of 294.30 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoic acid is sourced from PubChem (CID 68822399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).