butylbenzene;2,2,2-trichloroacetaldehyde

C12H15Cl3O — CID 161490211

IUPACbutylbenzene;2,2,2-trichloroacetaldehyde
SMILESCCCCc1ccccc1.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C10H14.C2HCl3O/c1-2-3-7-10-8-5-4-6-9-10;3-2(4,5)1-6/h4-6,8-9H,2-3,7H2,1H3;1H
InChIKeyWFMUVOBLVSSBBU-UHFFFAOYSA-N
MW281.61 g/mol
LogP4.58
Rot. Bonds3

About butylbenzene;2,2,2-trichloroacetaldehyde

butylbenzene;2,2,2-trichloroacetaldehyde (PubChem CID 161490211) has the molecular formula C12H15Cl3O and a molecular weight of 281.61 g/mol. Its IUPAC name is butylbenzene;2,2,2-trichloroacetaldehyde.

Molecular Properties

Compound Namebutylbenzene;2,2,2-trichloroacetaldehyde
PubChem CID161490211
Molecular FormulaC12H15Cl3O
Molecular Weight281.61 g/mol
Exact Mass280.02
IUPAC Namebutylbenzene;2,2,2-trichloroacetaldehyde
SMILESCCCCc1ccccc1.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C10H14.C2HCl3O/c1-2-3-7-10-8-5-4-6-9-10;3-2(4,5)1-6/h4-6,8-9H,2-3,7H2,1H3;1H
InChIKeyWFMUVOBLVSSBBU-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.61
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butylbenzene;2,2,2-trichloroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butylbenzene;carbonic acid
CID 158278492
butylbenzene;propylbenzene
CID 142022125
butylbenzene;hydroxylamine
CID 175142403
formamide;hexadecylbenzene;propane
CID 162756092
dichlorophosphane;octylbenzene
CID 173449895
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
butylbenzene;butyl 2-formyl-2-hydroxy-3-oxopropanoate
CID 174533756
carbonic acid;pentylbenzene
CID 157127683

Frequently Asked Questions

What is the IUPAC name of butylbenzene;2,2,2-trichloroacetaldehyde?
The IUPAC name of butylbenzene;2,2,2-trichloroacetaldehyde (CID 161490211) is butylbenzene;2,2,2-trichloroacetaldehyde.
What is the SMILES notation for butylbenzene;2,2,2-trichloroacetaldehyde?
The canonical SMILES for butylbenzene;2,2,2-trichloroacetaldehyde is CCCCc1ccccc1.O=CC(Cl)(Cl)Cl.
What is the InChIKey of butylbenzene;2,2,2-trichloroacetaldehyde?
The InChIKey is WFMUVOBLVSSBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C2HCl3O/c1-2-3-7-10-8-5-4-6-9-10;3-2(4,5)1-6/h4-6,8-9H,2-3,7H2,1H3;1H.
What are the key properties of butylbenzene;2,2,2-trichloroacetaldehyde?
butylbenzene;2,2,2-trichloroacetaldehyde has a molecular weight of 281.61 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butylbenzene;2,2,2-trichloroacetaldehyde is sourced from PubChem (CID 161490211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).