4,4-difluoro-3-(oxan-4-yl)butanoic acid

C9H14F2O3 — CID 115025684

IUPAC4,4-difluoro-3-(oxan-4-yl)butanoic acid
SMILESO=C(O)CC(C(F)F)C1CCOCC1
InChIInChI=1S/C9H14F2O3/c10-9(11)7(5-8(12)13)6-1-3-14-4-2-6/h6-7,9H,1-5H2,(H,12,13)
InChIKeyFNSOLRMYUCJSSI-UHFFFAOYSA-N
MW208.20 g/mol
LogP1.77
Rot. Bonds4

About 4,4-difluoro-3-(oxan-4-yl)butanoic acid

4,4-difluoro-3-(oxan-4-yl)butanoic acid (PubChem CID 115025684) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is 4,4-difluoro-3-(oxan-4-yl)butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-3-(oxan-4-yl)butanoic acid
PubChem CID115025684
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Name4,4-difluoro-3-(oxan-4-yl)butanoic acid
SMILESO=C(O)CC(C(F)F)C1CCOCC1
InChIInChI=1S/C9H14F2O3/c10-9(11)7(5-8(12)13)6-1-3-14-4-2-6/h6-7,9H,1-5H2,(H,12,13)
InChIKeyFNSOLRMYUCJSSI-UHFFFAOYSA-N
XLogP1.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-(oxan-4-yl)hexanoic acid
CID 66096291
(2R)-2-(oxan-4-yl)butanedioic acid
CID 129389221
4,4-difluoro-3-(thiolan-3-yl)butanoic acid
CID 115026877
4,4-difluoro-3-(oxan-4-yl)butan-1-amine
CID 115019360
3-(dimethylamino)-3-(oxan-4-yl)propanoic acid
CID 64528543
3-amino-3-(oxolan-3-yl)propanoic acid;hydrochloride
CID 42614428
2-fluoro-2-(oxan-4-yl)acetyl chloride
CID 105439137
3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane
CID 144917380
3-cyclohexyl-3-fluoropropanoic acid
CID 105435814
(2S)-2-fluoro-2-[(3R)-oxolan-3-yl]acetic acid
CID 129372213
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
(3S)-3-formamido-3-(oxolan-3-yl)propanoic acid
CID 104941249

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-(oxan-4-yl)butanoic acid?
The IUPAC name of 4,4-difluoro-3-(oxan-4-yl)butanoic acid (CID 115025684) is 4,4-difluoro-3-(oxan-4-yl)butanoic acid.
What is the SMILES notation for 4,4-difluoro-3-(oxan-4-yl)butanoic acid?
The canonical SMILES for 4,4-difluoro-3-(oxan-4-yl)butanoic acid is O=C(O)CC(C(F)F)C1CCOCC1.
What is the InChIKey of 4,4-difluoro-3-(oxan-4-yl)butanoic acid?
The InChIKey is FNSOLRMYUCJSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3/c10-9(11)7(5-8(12)13)6-1-3-14-4-2-6/h6-7,9H,1-5H2,(H,12,13).
What are the key properties of 4,4-difluoro-3-(oxan-4-yl)butanoic acid?
4,4-difluoro-3-(oxan-4-yl)butanoic acid has a molecular weight of 208.20 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-(oxan-4-yl)butanoic acid is sourced from PubChem (CID 115025684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).