4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid

C13H14F2O4 — CID 84809806

IUPAC4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(O)c2)COCCC1(F)F
InChIInChI=1S/C13H14F2O4/c14-13(15)4-5-19-8-12(13,11(17)18)7-9-2-1-3-10(16)6-9/h1-3,6,16H,4-5,7-8H2,(H,17,18)
InChIKeySFPBUYAKCUXNBX-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.06
Rot. Bonds3

About 4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid

4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid (PubChem CID 84809806) has the molecular formula C13H14F2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is 4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid
PubChem CID84809806
Molecular FormulaC13H14F2O4
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(O)c2)COCCC1(F)F
InChIInChI=1S/C13H14F2O4/c14-13(15)4-5-19-8-12(13,11(17)18)7-9-2-1-3-10(16)6-9/h1-3,6,16H,4-5,7-8H2,(H,17,18)
InChIKeySFPBUYAKCUXNBX-UHFFFAOYSA-N
XLogP2.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid
CID 84809804
3,3-difluoro-4-[(4-hydroxyphenyl)methyl]oxane-4-carboxylic acid
CID 84809802
3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol
CID 103744232
1-[3-[(4-fluorooxan-4-yl)methyl]phenyl]ethanone
CID 84727295
3-[(1-fluorocyclobutyl)methyl]phenol
CID 84718365
N-[4-(hydroxymethyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide
CID 104630714
3-amino-N-[(3-hydroxyphenyl)methyl]-N-methyloxolane-3-carboxamide
CID 64893376
3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740778
2-(3-hydroxyphenyl)-1-(9-oxa-6-azaspiro[4.5]decan-6-yl)ethanone
CID 75518815
4-[[2-(3-hydroxyphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66221632
2-[3-[(1-fluorocyclopropyl)methyl]phenyl]acetic acid
CID 84722633
1-[(3-hydroxyphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81167827

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid (CID 84809806) is 4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid is O=C(O)C1(Cc2cccc(O)c2)COCCC1(F)F.
What is the InChIKey of 4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid?
The InChIKey is SFPBUYAKCUXNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O4/c14-13(15)4-5-19-8-12(13,11(17)18)7-9-2-1-3-10(16)6-9/h1-3,6,16H,4-5,7-8H2,(H,17,18).
What are the key properties of 4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid?
4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid has a molecular weight of 272.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-[(3-hydroxyphenyl)methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 84809806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).