3,3-difluoro-4-morpholin-4-ylbutanoic acid

C8H13F2NO3 — CID 105462602

IUPAC3,3-difluoro-4-morpholin-4-ylbutanoic acid
SMILESO=C(O)CC(F)(F)CN1CCOCC1
InChIInChI=1S/C8H13F2NO3/c9-8(10,5-7(12)13)6-11-1-3-14-4-2-11/h1-6H2,(H,12,13)
InChIKeyXFRVPESCPIMQBB-UHFFFAOYSA-N
MW209.19 g/mol
LogP0.43
Rot. Bonds4

About 3,3-difluoro-4-morpholin-4-ylbutanoic acid

3,3-difluoro-4-morpholin-4-ylbutanoic acid (PubChem CID 105462602) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is 3,3-difluoro-4-morpholin-4-ylbutanoic acid.

Molecular Properties

Compound Name3,3-difluoro-4-morpholin-4-ylbutanoic acid
PubChem CID105462602
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name3,3-difluoro-4-morpholin-4-ylbutanoic acid
SMILESO=C(O)CC(F)(F)CN1CCOCC1
InChIInChI=1S/C8H13F2NO3/c9-8(10,5-7(12)13)6-11-1-3-14-4-2-11/h1-6H2,(H,12,13)
InChIKeyXFRVPESCPIMQBB-UHFFFAOYSA-N
XLogP0.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Morpholinebutanoic acid
CID 79872
4-Morpholin-4-Yl-Butyric Acid Hydrochloride
CID 12733746
2,2-Difluoro-4-(morpholin-4-yl)butanoic acid hydrochloride
CID 167725358
a-Morpholinomethylhexafluoroisobutyric acid
CID 129805206
4-Morpholin-4-ylbutyl 2,2-difluoropropanoate
CID 58341555
2-Piperidin-1-ylethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 59203967
3-Morpholin-4-ylpropanoic acid;2,2,2-trifluoroacetic acid
CID 157135837
4-[Propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
CID 54962326
4-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid
CID 55177377
1-[2-(2,2,2-Trifluoroethoxy)ethyl]piperidine-4-carboxylic acid
CID 61490508
4-[Methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
CID 61601678
4,4,4-Trifluoro-3-(3-methylmorpholin-4-yl)butanoic acid
CID 63068105

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-morpholin-4-ylbutanoic acid?
The IUPAC name of 3,3-difluoro-4-morpholin-4-ylbutanoic acid (CID 105462602) is 3,3-difluoro-4-morpholin-4-ylbutanoic acid.
What is the SMILES notation for 3,3-difluoro-4-morpholin-4-ylbutanoic acid?
The canonical SMILES for 3,3-difluoro-4-morpholin-4-ylbutanoic acid is O=C(O)CC(F)(F)CN1CCOCC1.
What is the InChIKey of 3,3-difluoro-4-morpholin-4-ylbutanoic acid?
The InChIKey is XFRVPESCPIMQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO3/c9-8(10,5-7(12)13)6-11-1-3-14-4-2-11/h1-6H2,(H,12,13).
What are the key properties of 3,3-difluoro-4-morpholin-4-ylbutanoic acid?
3,3-difluoro-4-morpholin-4-ylbutanoic acid has a molecular weight of 209.19 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-morpholin-4-ylbutanoic acid is sourced from PubChem (CID 105462602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).