2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate

C18H16BrFO2 — CID 52936828

IUPAC2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate
SMILESO=C(OCCBr)C1(c2ccc(-c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C18H16BrFO2/c19-10-11-22-17(21)18(8-9-18)14-6-7-15(16(20)12-14)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyPJQOIRSAUOBCTD-UHFFFAOYSA-N
MW363.23 g/mol
LogP4.46
Rot. Bonds5

About 2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate

2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate (PubChem CID 52936828) has the molecular formula C18H16BrFO2 and a molecular weight of 363.23 g/mol. Its IUPAC name is 2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate
PubChem CID52936828
Molecular FormulaC18H16BrFO2
Molecular Weight363.23 g/mol
Exact Mass362.03
IUPAC Name2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate
SMILESO=C(OCCBr)C1(c2ccc(-c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C18H16BrFO2/c19-10-11-22-17(21)18(8-9-18)14-6-7-15(16(20)12-14)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyPJQOIRSAUOBCTD-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate 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-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of 2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate (CID 52936828) is 2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for 2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate is O=C(OCCBr)C1(c2ccc(-c3ccccc3)c(F)c2)CC1.
What is the InChIKey of 2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate?
The InChIKey is PJQOIRSAUOBCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFO2/c19-10-11-22-17(21)18(8-9-18)14-6-7-15(16(20)12-14)13-4-2-1-3-5-13/h1-7,12H,8-11H2.
What are the key properties of 2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate?
2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate has a molecular weight of 363.23 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 1-(3-fluoro-4-phenylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 52936828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).