2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene

C12H10BrClF6O — CID 103310796

IUPAC2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene
SMILESCCOc1ccc(C(Cl)C(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C12H10BrClF6O/c1-2-21-8-4-3-6(5-7(8)13)9(14)10(11(15,16)17)12(18,19)20/h3-5,9-10H,2H2,1H3
InChIKeyYQQGKTOPGMHODA-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.87
Rot. Bonds4

About 2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene

2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene (PubChem CID 103310796) has the molecular formula C12H10BrClF6O and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene
PubChem CID103310796
Molecular FormulaC12H10BrClF6O
Molecular Weight399.56 g/mol
Exact Mass397.95
IUPAC Name2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene
SMILESCCOc1ccc(C(Cl)C(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C12H10BrClF6O/c1-2-21-8-4-3-6(5-7(8)13)9(14)10(11(15,16)17)12(18,19)20/h3-5,9-10H,2H2,1H3
InChIKeyYQQGKTOPGMHODA-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.87
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-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
2-bromo-4-[chloro-(4-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661595
2-bromo-4-(1-chlorobutyl)-1-ethoxybenzene
CID 104661505
1-(3-bromo-4-ethoxyphenyl)-3,3,3-trifluoropropan-1-ol
CID 104661035
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 104657289
2-bromo-4-[chloro-(3-chlorophenyl)methyl]-1-ethoxybenzene
CID 104661483
2-bromo-4-[chloro-(2-fluoro-5-methylphenyl)methyl]-1-ethoxybenzene
CID 104661476
3-[(3-bromo-4-ethoxyphenyl)-chloromethyl]bicyclo[3.1.0]hexane
CID 104661570
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
CID 104661812
(3-bromo-4-ethoxyphenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 104661023

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene?
The IUPAC name of 2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene (CID 103310796) is 2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene.
What is the SMILES notation for 2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene?
The canonical SMILES for 2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene is CCOc1ccc(C(Cl)C(C(F)(F)F)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene?
The InChIKey is YQQGKTOPGMHODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClF6O/c1-2-21-8-4-3-6(5-7(8)13)9(14)10(11(15,16)17)12(18,19)20/h3-5,9-10H,2H2,1H3.
What are the key properties of 2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene?
2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene has a molecular weight of 399.56 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-ethoxybenzene is sourced from PubChem (CID 103310796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).