1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene

C12H11BrF6O2 — CID 102722919

IUPAC1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene
SMILESCOc1cccc(C(CBr)OC(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H11BrF6O2/c1-20-8-4-2-3-7(5-8)9(6-13)21-10(11(14,15)16)12(17,18)19/h2-5,9-10H,6H2,1H3
InChIKeyDFEWKEAMITWFQC-UHFFFAOYSA-N
MW381.11 g/mol
LogP4.64
Rot. Bonds5

About 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene

1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene (PubChem CID 102722919) has the molecular formula C12H11BrF6O2 and a molecular weight of 381.11 g/mol. Its IUPAC name is 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene
PubChem CID102722919
Molecular FormulaC12H11BrF6O2
Molecular Weight381.11 g/mol
Exact Mass379.98
IUPAC Name1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene
SMILESCOc1cccc(C(CBr)OC(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H11BrF6O2/c1-20-8-4-2-3-7(5-8)9(6-13)21-10(11(14,15)16)12(17,18)19/h2-5,9-10H,6H2,1H3
InChIKeyDFEWKEAMITWFQC-UHFFFAOYSA-N
XLogP4.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.11
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-1-propan-2-yloxyethyl)-3-methoxybenzene
CID 62113687
1-[2-bromo-1-(3,3,3-trifluoropropoxy)ethyl]-3-methoxybenzene
CID 82958918
1-(2-bromo-1-cyclopentyloxyethyl)-3-methoxybenzene
CID 62113881
1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
CID 156765103
1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene
CID 62108343
N-[2-(3-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]-2-methylpropan-2-amine
CID 62110255
3,3,3-trifluoro-1-(3-methoxyphenyl)propan-1-amine
CID 61392780
3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile
CID 79560176
1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene
CID 84779536
4-amino-1,1,1-trifluoro-3-(3-methoxyphenyl)butan-2-ol
CID 65189932
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
1-(3-bromo-1-phenylpropyl)-3-methoxybenzene
CID 22325018

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene?
The IUPAC name of 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene (CID 102722919) is 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene.
What is the SMILES notation for 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene?
The canonical SMILES for 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene is COc1cccc(C(CBr)OC(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene?
The InChIKey is DFEWKEAMITWFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF6O2/c1-20-8-4-2-3-7(5-8)9(6-13)21-10(11(14,15)16)12(17,18)19/h2-5,9-10H,6H2,1H3.
What are the key properties of 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene?
1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene has a molecular weight of 381.11 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene is sourced from PubChem (CID 102722919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).