4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene

C15H21BrF2O3 — CID 103210882

IUPAC4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene
SMILESCCOc1ccc(C(Br)CCOCC(F)F)cc1OCC
InChIInChI=1S/C15H21BrF2O3/c1-3-20-13-6-5-11(9-14(13)21-4-2)12(16)7-8-19-10-15(17)18/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3
InChIKeyMMBKJRHFXZGPDR-UHFFFAOYSA-N
MW367.23 g/mol
LogP4.59
Rot. Bonds10

About 4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene

4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene (PubChem CID 103210882) has the molecular formula C15H21BrF2O3 and a molecular weight of 367.23 g/mol. Its IUPAC name is 4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene.

Molecular Properties

Compound Name4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene
PubChem CID103210882
Molecular FormulaC15H21BrF2O3
Molecular Weight367.23 g/mol
Exact Mass366.06
IUPAC Name4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene
SMILESCCOc1ccc(C(Br)CCOCC(F)F)cc1OCC
InChIInChI=1S/C15H21BrF2O3/c1-3-20-13-6-5-11(9-14(13)21-4-2)12(16)7-8-19-10-15(17)18/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3
InChIKeyMMBKJRHFXZGPDR-UHFFFAOYSA-N
XLogP4.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-bromo-2,2-difluoroethyl)-1,2-diethoxybenzene
CID 103514497
4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene
CID 79660552
4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene
CID 63442286
1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147081
4-(1-chloro-2-ethylbutyl)-1,2-diethoxybenzene
CID 55199459
4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene
CID 63442066
1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene
CID 103396429
2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene
CID 63543455
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
1-(4-bromophenyl)-3-(2,2-difluoroethoxy)propan-1-amine
CID 103207036
[1-(3,4-diethoxyphenyl)-2,2-difluoroethyl]hydrazine
CID 105265233
1-(3,4-diethoxyphenyl)-3-methoxypropan-1-ol
CID 62789961

Frequently Asked Questions

What is the IUPAC name of 4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene?
The IUPAC name of 4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene (CID 103210882) is 4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene.
What is the SMILES notation for 4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene?
The canonical SMILES for 4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene is CCOc1ccc(C(Br)CCOCC(F)F)cc1OCC.
What is the InChIKey of 4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene?
The InChIKey is MMBKJRHFXZGPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF2O3/c1-3-20-13-6-5-11(9-14(13)21-4-2)12(16)7-8-19-10-15(17)18/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3.
What are the key properties of 4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene?
4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene has a molecular weight of 367.23 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-bromo-3-(2,2-difluoroethoxy)propyl]-1,2-diethoxybenzene is sourced from PubChem (CID 103210882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).