3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid

C10H14F2O3 — CID 84787304

IUPAC3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid
SMILESO=C(O)C1(CC2CC2)COCCC1(F)F
InChIInChI=1S/C10H14F2O3/c11-10(12)3-4-15-6-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14)
InChIKeyWJRDQLIHCWMCNI-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.91
Rot. Bonds3

About 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid

3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid (PubChem CID 84787304) has the molecular formula C10H14F2O3 and a molecular weight of 220.21 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid
PubChem CID84787304
Molecular FormulaC10H14F2O3
Molecular Weight220.21 g/mol
Exact Mass220.09
IUPAC Name3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid
SMILESO=C(O)C1(CC2CC2)COCCC1(F)F
InChIInChI=1S/C10H14F2O3/c11-10(12)3-4-15-6-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14)
InChIKeyWJRDQLIHCWMCNI-UHFFFAOYSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid?
The IUPAC name of 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid (CID 84787304) is 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid.
What is the SMILES notation for 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid?
The canonical SMILES for 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid is O=C(O)C1(CC2CC2)COCCC1(F)F.
What is the InChIKey of 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid?
The InChIKey is WJRDQLIHCWMCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O3/c11-10(12)3-4-15-6-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14).
What are the key properties of 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid?
3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid has a molecular weight of 220.21 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid is sourced from PubChem (CID 84787304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).