2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid

C13H10F4O4 — CID 117491421

IUPAC2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)CC1
InChIInChI=1S/C13H10F4O4/c14-12(15)13(16,17)21-9-5-7(1-2-8(9)20-12)11(3-4-11)6-10(18)19/h1-2,5H,3-4,6H2,(H,18,19)
InChIKeyCIGKGRSRGWRCLD-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.15
Rot. Bonds3

About 2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid

2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid (PubChem CID 117491421) has the molecular formula C13H10F4O4 and a molecular weight of 306.21 g/mol. Its IUPAC name is 2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
PubChem CID117491421
Molecular FormulaC13H10F4O4
Molecular Weight306.21 g/mol
Exact Mass306.05
IUPAC Name2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)CC1
InChIInChI=1S/C13H10F4O4/c14-12(15)13(16,17)21-9-5-7(1-2-8(9)20-12)11(3-4-11)6-10(18)19/h1-2,5H,3-4,6H2,(H,18,19)
InChIKeyCIGKGRSRGWRCLD-UHFFFAOYSA-N
XLogP3.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic 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

[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]methanol
CID 116989014
2-[1-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107684
2-[1-(3-chloro-4-fluorophenyl)cyclopropyl]acetic acid
CID 82391155
2-[1-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107682
ethane;2-[1-(3-methylphenyl)cyclopropyl]acetic acid
CID 170751280
2-[1-(4-bromo-3-methylphenyl)cyclopropyl]acetic acid
CID 84808527
2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid
CID 84813903
2-[1-(2H-benzotriazol-5-yl)cyclopropyl]acetic acid
CID 84785166
2-[1-(3,4-dihydro-1H-isochromen-7-yl)cyclopropyl]acetic acid
CID 84795332
2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid
CID 117404420
2-[1-[3-chloro-4-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117389821
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-iodoethanone
CID 88899532

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid (CID 117491421) is 2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid is O=C(O)CC1(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)CC1.
What is the InChIKey of 2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid?
The InChIKey is CIGKGRSRGWRCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4O4/c14-12(15)13(16,17)21-9-5-7(1-2-8(9)20-12)11(3-4-11)6-10(18)19/h1-2,5H,3-4,6H2,(H,18,19).
What are the key properties of 2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid?
2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid has a molecular weight of 306.21 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117491421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).