1-butan-2-yloxy-2,4,5-trichlorobenzene

C10H11Cl3O — CID 518247

IUPAC1-butan-2-yloxy-2,4,5-trichlorobenzene
SMILESCCC(C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H11Cl3O/c1-3-6(2)14-10-5-8(12)7(11)4-9(10)13/h4-6H,3H2,1-2H3
InChIKeyLUERAVPFGMTONP-UHFFFAOYSA-N
MW253.56 g/mol
LogP4.82
Rot. Bonds3

About 1-butan-2-yloxy-2,4,5-trichlorobenzene

1-butan-2-yloxy-2,4,5-trichlorobenzene (PubChem CID 518247) has the molecular formula C10H11Cl3O and a molecular weight of 253.56 g/mol. Its IUPAC name is 1-butan-2-yloxy-2,4,5-trichlorobenzene.

Molecular Properties

Compound Name1-butan-2-yloxy-2,4,5-trichlorobenzene
PubChem CID518247
Molecular FormulaC10H11Cl3O
Molecular Weight253.56 g/mol
Exact Mass251.99
IUPAC Name1-butan-2-yloxy-2,4,5-trichlorobenzene
SMILESCCC(C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H11Cl3O/c1-3-6(2)14-10-5-8(12)7(11)4-9(10)13/h4-6H,3H2,1-2H3
InChIKeyLUERAVPFGMTONP-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine
CID 55092907
3-(2,4,5-trichlorophenoxy)pentanenitrile
CID 43175049
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
2-butan-2-yloxy-1,4-dimethylbenzene
CID 20737129
2-(2,4,5-trichlorophenoxy)propanoyl chloride
CID 71363977
6-butan-2-yloxy-5-chloro-3-(ethylamino)-1,3-dihydroindol-2-one
CID 79349040
N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954864
N-(2-methylpropyl)-2-(2,4,5-trichlorophenoxy)pentan-1-amine
CID 83046652
ethyl 2-(2,4,5-trichlorophenoxy)pentanoate
CID 83038818
2-[(2R)-butan-2-yl]oxy-3,5-dichloropyridine
CID 176889482
3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
CID 43079287

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-2,4,5-trichlorobenzene?
The IUPAC name of 1-butan-2-yloxy-2,4,5-trichlorobenzene (CID 518247) is 1-butan-2-yloxy-2,4,5-trichlorobenzene.
What is the SMILES notation for 1-butan-2-yloxy-2,4,5-trichlorobenzene?
The canonical SMILES for 1-butan-2-yloxy-2,4,5-trichlorobenzene is CCC(C)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-butan-2-yloxy-2,4,5-trichlorobenzene?
The InChIKey is LUERAVPFGMTONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3O/c1-3-6(2)14-10-5-8(12)7(11)4-9(10)13/h4-6H,3H2,1-2H3.
What are the key properties of 1-butan-2-yloxy-2,4,5-trichlorobenzene?
1-butan-2-yloxy-2,4,5-trichlorobenzene has a molecular weight of 253.56 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-2,4,5-trichlorobenzene is sourced from PubChem (CID 518247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).