2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid

C12H7Cl2F5O2 — CID 122615521

IUPAC2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(c2ccc(C(F)(F)C(F)(F)F)cc2)C1(Cl)Cl
InChIInChI=1S/C12H7Cl2F5O2/c13-10(14)7(8(10)9(20)21)5-1-3-6(4-2-5)11(15,16)12(17,18)19/h1-4,7-8H,(H,20,21)
InChIKeyFHOJVSGQXBCASL-UHFFFAOYSA-N
MW349.08 g/mol
LogP4.31
Rot. Bonds3

About 2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid

2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 122615521) has the molecular formula C12H7Cl2F5O2 and a molecular weight of 349.08 g/mol. Its IUPAC name is 2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID122615521
Molecular FormulaC12H7Cl2F5O2
Molecular Weight349.08 g/mol
Exact Mass347.97
IUPAC Name2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(c2ccc(C(F)(F)C(F)(F)F)cc2)C1(Cl)Cl
InChIInChI=1S/C12H7Cl2F5O2/c13-10(14)7(8(10)9(20)21)5-1-3-6(4-2-5)11(15,16)12(17,18)19/h1-4,7-8H,(H,20,21)
InChIKeyFHOJVSGQXBCASL-UHFFFAOYSA-N
XLogP4.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.08
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid (CID 122615521) is 2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1C(c2ccc(C(F)(F)C(F)(F)F)cc2)C1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is FHOJVSGQXBCASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F5O2/c13-10(14)7(8(10)9(20)21)5-1-3-6(4-2-5)11(15,16)12(17,18)19/h1-4,7-8H,(H,20,21).
What are the key properties of 2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid?
2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 349.08 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122615521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).