4-butan-2-yloxy-3,5-difluorobenzoic acid

C11H12F2O3 — CID 63183576

IUPAC4-butan-2-yloxy-3,5-difluorobenzoic acid
SMILESCCC(C)Oc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C11H12F2O3/c1-3-6(2)16-10-8(12)4-7(11(14)15)5-9(10)13/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyOFHGNOFBOJRBAI-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.84
Rot. Bonds4

About 4-butan-2-yloxy-3,5-difluorobenzoic acid

4-butan-2-yloxy-3,5-difluorobenzoic acid (PubChem CID 63183576) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is 4-butan-2-yloxy-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-butan-2-yloxy-3,5-difluorobenzoic acid
PubChem CID63183576
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Name4-butan-2-yloxy-3,5-difluorobenzoic acid
SMILESCCC(C)Oc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C11H12F2O3/c1-3-6(2)16-10-8(12)4-7(11(14)15)5-9(10)13/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyOFHGNOFBOJRBAI-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-butan-2-yloxy-3,5-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid
CID 103487163
4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
CID 79892067
3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid
CID 66969772
4-butan-2-yloxybenzoic acid
CID 5132695
4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid
CID 171024750
1-(4-butan-2-yloxy-3,5-difluorophenyl)butan-2-amine
CID 79887538
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
3,4-difluoro-5-(2-methylpropoxy)benzoic acid
CID 91655660
3,5-dibromo-4-propan-2-yloxybenzoic acid
CID 67041563
4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
CID 79892068

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-3,5-difluorobenzoic acid?
The IUPAC name of 4-butan-2-yloxy-3,5-difluorobenzoic acid (CID 63183576) is 4-butan-2-yloxy-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-butan-2-yloxy-3,5-difluorobenzoic acid?
The canonical SMILES for 4-butan-2-yloxy-3,5-difluorobenzoic acid is CCC(C)Oc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-butan-2-yloxy-3,5-difluorobenzoic acid?
The InChIKey is OFHGNOFBOJRBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3/c1-3-6(2)16-10-8(12)4-7(11(14)15)5-9(10)13/h4-6H,3H2,1-2H3,(H,14,15).
What are the key properties of 4-butan-2-yloxy-3,5-difluorobenzoic acid?
4-butan-2-yloxy-3,5-difluorobenzoic acid has a molecular weight of 230.21 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-3,5-difluorobenzoic acid is sourced from PubChem (CID 63183576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).