2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene

C16H15BrClFO — CID 63518829

IUPAC2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene
SMILESCCOc1ccccc1C(Br)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H15BrClFO/c1-2-20-16-9-4-3-6-11(16)13(17)10-12-14(18)7-5-8-15(12)19/h3-9,13H,2,10H2,1H3
InChIKeyHHTRXTVXBXAJIJ-UHFFFAOYSA-N
MW357.65 g/mol
LogP5.56
Rot. Bonds5

About 2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene

2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene (PubChem CID 63518829) has the molecular formula C16H15BrClFO and a molecular weight of 357.65 g/mol. Its IUPAC name is 2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene
PubChem CID63518829
Molecular FormulaC16H15BrClFO
Molecular Weight357.65 g/mol
Exact Mass356.00
IUPAC Name2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene
SMILESCCOc1ccccc1C(Br)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H15BrClFO/c1-2-20-16-9-4-3-6-11(16)13(17)10-12-14(18)7-5-8-15(12)19/h3-9,13H,2,10H2,1H3
InChIKeyHHTRXTVXBXAJIJ-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.65
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene
CID 65433500
1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene
CID 63447690
1-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-2,4-dichlorobenzene
CID 63444214
2-bromo-1-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-4-fluorobenzene
CID 63518826
2-[2-bromo-2-(4-fluorophenyl)ethyl]-1-chloro-3-fluorobenzene
CID 63436939
1-[2-[(2,6-difluorophenyl)methoxy]phenyl]propan-1-amine
CID 114930018
1-chloro-2-[2-chloro-2-[2-(difluoromethoxy)phenyl]ethyl]-3-fluorobenzene
CID 63518476
1-chloro-2-[2-chloro-2-(2-fluoro-6-methoxyphenyl)ethyl]-3-fluorobenzene
CID 65433307
2-(2-chloro-6-fluorophenyl)-1-(4-ethoxyphenyl)ethanol
CID 61099366
2-(4-bromo-2-methylpentyl)-1-chloro-3-fluorobenzene
CID 64720594
2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-chlorofuran
CID 106689728
(1S)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]propan-1-amine
CID 78944066

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene?
The IUPAC name of 2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene (CID 63518829) is 2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene is CCOc1ccccc1C(Br)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene?
The InChIKey is HHTRXTVXBXAJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFO/c1-2-20-16-9-4-3-6-11(16)13(17)10-12-14(18)7-5-8-15(12)19/h3-9,13H,2,10H2,1H3.
What are the key properties of 2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene?
2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene has a molecular weight of 357.65 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene is sourced from PubChem (CID 63518829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).