1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene

C13H15BrClF3O2 — CID 63445001

IUPAC1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene
SMILESCCOc1cc(Cl)c(C(Br)CC(F)(F)F)cc1OCC
InChIInChI=1S/C13H15BrClF3O2/c1-3-19-11-5-8(9(14)7-13(16,17)18)10(15)6-12(11)20-4-2/h5-6,9H,3-4,7H2,1-2H3
InChIKeyULNJUJVRAOIHMC-UHFFFAOYSA-N
MW375.61 g/mol
LogP5.53
Rot. Bonds6

About 1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene

1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene (PubChem CID 63445001) has the molecular formula C13H15BrClF3O2 and a molecular weight of 375.61 g/mol. Its IUPAC name is 1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene.

Molecular Properties

Compound Name1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene
PubChem CID63445001
Molecular FormulaC13H15BrClF3O2
Molecular Weight375.61 g/mol
Exact Mass373.99
IUPAC Name1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene
SMILESCCOc1cc(Cl)c(C(Br)CC(F)(F)F)cc1OCC
InChIInChI=1S/C13H15BrClF3O2/c1-3-19-11-5-8(9(14)7-13(16,17)18)10(15)6-12(11)20-4-2/h5-6,9H,3-4,7H2,1-2H3
InChIKeyULNJUJVRAOIHMC-UHFFFAOYSA-N
XLogP5.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.61
LogP ≤ 55.53
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-(1-bromo-2-cyclopropylethyl)-2-chloro-4,5-diethoxybenzene
CID 63444637
1-(1-bromo-2,2-difluoroethyl)-2,5-dichloro-4-ethoxybenzene
CID 103514645
4-(1-chloro-3,3,3-trifluoropropyl)-1,2-diethoxybenzene
CID 61084159
1-(2-chloro-4,5-diethoxyphenyl)-N,2,2-trimethylbutan-1-amine
CID 63507198
1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene
CID 114876048
(2-chloro-4,5-diethoxyphenyl)-cyclopropylmethanol
CID 61083158
1-chloro-4,5-diethoxy-2-hex-5-en-3-ylbenzene
CID 83943763
2-[bromo-(2-chloro-4,5-diethoxyphenyl)methyl]-5-methyloxolane
CID 81329757
1-(3-bromo-4-ethoxyphenyl)-3,3,3-trifluoropropan-1-ol
CID 104661035
1-(2-chloro-4,5-diethoxyphenyl)-2-methylpentan-1-amine
CID 43330620
3-(2-chloro-4,5-diethoxyphenyl)butanoic acid
CID 83959381
4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene
CID 79660552

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene?
The IUPAC name of 1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene (CID 63445001) is 1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene.
What is the SMILES notation for 1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene?
The canonical SMILES for 1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene is CCOc1cc(Cl)c(C(Br)CC(F)(F)F)cc1OCC.
What is the InChIKey of 1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene?
The InChIKey is ULNJUJVRAOIHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClF3O2/c1-3-19-11-5-8(9(14)7-13(16,17)18)10(15)6-12(11)20-4-2/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene?
1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene has a molecular weight of 375.61 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-3,3,3-trifluoropropyl)-2-chloro-4,5-diethoxybenzene is sourced from PubChem (CID 63445001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).