bis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate

C17H12Br2Cl2F2O3 — CID 118658797

IUPACbis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate
SMILESO=C(OCCc1cc(Br)c(F)cc1Cl)OCCc1cc(Br)c(F)cc1Cl
InChIInChI=1S/C17H12Br2Cl2F2O3/c18-11-5-9(13(20)7-15(11)22)1-3-25-17(24)26-4-2-10-6-12(19)16(23)8-14(10)21/h5-8H,1-4H2
InChIKeyAARYLQDZYGWCQI-UHFFFAOYSA-N
MW532.99 g/mol
LogP6.74
Rot. Bonds6

About bis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate

bis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate (PubChem CID 118658797) has the molecular formula C17H12Br2Cl2F2O3 and a molecular weight of 532.99 g/mol. Its IUPAC name is bis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate.

Molecular Properties

Compound Namebis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate
PubChem CID118658797
Molecular FormulaC17H12Br2Cl2F2O3
Molecular Weight532.99 g/mol
Exact Mass529.85
IUPAC Namebis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate
SMILESO=C(OCCc1cc(Br)c(F)cc1Cl)OCCc1cc(Br)c(F)cc1Cl
InChIInChI=1S/C17H12Br2Cl2F2O3/c18-11-5-9(13(20)7-15(11)22)1-3-25-17(24)26-4-2-10-6-12(19)16(23)8-14(10)21/h5-8H,1-4H2
InChIKeyAARYLQDZYGWCQI-UHFFFAOYSA-N
XLogP6.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.99
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-fluorophenyl)-2-(2,4-dichlorophenyl)ethanone
CID 81467093
1-[(5-bromo-2-chloro-4-fluorophenyl)methyl]cyclopropan-1-ol
CID 117448567
1-(5-bromo-2-chloro-4-fluorophenyl)-N-methoxymethanamine
CID 117424940
5-bromo-2-chloro-4-fluorobenzoyl chloride
CID 89086385
(5-bromo-2-chloro-4-fluorophenyl) methyl carbonate
CID 54379718
(5-bromo-2-chloro-4-fluorophenyl)methoxy-tri(propan-2-yl)silane
CID 53329584
2-(5-bromo-4-fluoro-2-hydroxyphenyl)acetic acid
CID 83900317
3-(2,5-dichloro-4-fluorophenyl)propanoic acid
CID 84699843
(5-bromo-2-chloro-4-fluoro-3-methylphenyl) (5-bromo-2-chloro-4-fluorophenyl) carbonate
CID 139836582
N-(5-bromo-2-chloro-4-fluorophenyl)-3-methoxypropanamide
CID 71975409
methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate
CID 102855684
2-(2-chloro-4,5-difluorophenyl)ethanamine;hydrochloride
CID 86091425

Frequently Asked Questions

What is the IUPAC name of bis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate?
The IUPAC name of bis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate (CID 118658797) is bis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate.
What is the SMILES notation for bis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate?
The canonical SMILES for bis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate is O=C(OCCc1cc(Br)c(F)cc1Cl)OCCc1cc(Br)c(F)cc1Cl.
What is the InChIKey of bis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate?
The InChIKey is AARYLQDZYGWCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2Cl2F2O3/c18-11-5-9(13(20)7-15(11)22)1-3-25-17(24)26-4-2-10-6-12(19)16(23)8-14(10)21/h5-8H,1-4H2.
What are the key properties of bis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate?
bis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate has a molecular weight of 532.99 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(5-bromo-2-chloro-4-fluorophenyl)ethyl] carbonate is sourced from PubChem (CID 118658797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).