2-(trichloromethyl)butanal

C5H7Cl3O — CID 11019634

IUPAC2-(trichloromethyl)butanal
SMILESCCC(C=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O/c1-2-4(3-9)5(6,7)8/h3-4H,2H2,1H3
InChIKeyIPEDZHYRIZIBST-UHFFFAOYSA-N
MW189.47 g/mol
LogP2.58
Rot. Bonds2

About 2-(trichloromethyl)butanal

2-(trichloromethyl)butanal (PubChem CID 11019634) has the molecular formula C5H7Cl3O and a molecular weight of 189.47 g/mol. Its IUPAC name is 2-(trichloromethyl)butanal.

Molecular Properties

Compound Name2-(trichloromethyl)butanal
PubChem CID11019634
Molecular FormulaC5H7Cl3O
Molecular Weight189.47 g/mol
Exact Mass187.96
IUPAC Name2-(trichloromethyl)butanal
SMILESCCC(C=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O/c1-2-4(3-9)5(6,7)8/h3-4H,2H2,1H3
InChIKeyIPEDZHYRIZIBST-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.47
LogP ≤ 52.58
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'}

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Related Compounds

2-ethyl-3,3-dimethylpentanal
CID 172617213
3,3-dichloro-2-(2-chloroethyl)butanal
CID 119097993
2-(1,1,2,2,2-pentachloroethyl)heptanal
CID 102588021
diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate
CID 101158832
5-formyl-2,4,4-trimethylheptanoic acid
CID 58489206
(3S)-3-ethyl-2,2-dimethylpent-4-enal
CID 101372299
chloromethane;2-methylpropanal
CID 145351273
3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal
CID 123167680
4-ethyl-5,5-dimethylhex-2-ene
CID 91256075
methyl 4-chloro-3-formyl-4-methylpentanoate
CID 13251516
3-amino-2-chloro-2-hydroxypentanal
CID 56609899
(2R)-2-acetamido-3-formyl-2-(sulfanylmethyl)pentanoic acid
CID 123799566

Frequently Asked Questions

What is the IUPAC name of 2-(trichloromethyl)butanal?
The IUPAC name of 2-(trichloromethyl)butanal (CID 11019634) is 2-(trichloromethyl)butanal.
What is the SMILES notation for 2-(trichloromethyl)butanal?
The canonical SMILES for 2-(trichloromethyl)butanal is CCC(C=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2-(trichloromethyl)butanal?
The InChIKey is IPEDZHYRIZIBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O/c1-2-4(3-9)5(6,7)8/h3-4H,2H2,1H3.
What are the key properties of 2-(trichloromethyl)butanal?
2-(trichloromethyl)butanal has a molecular weight of 189.47 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethyl)butanal is sourced from PubChem (CID 11019634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).