3,3,3-trichloro-2-methylprop-1-ene

C4H5Cl3 — CID 20862

IUPAC3,3,3-trichloro-2-methylprop-1-ene
SMILESC=C(C)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3/c1-3(2)4(5,6)7/h1H2,2H3
InChIKeyAIZNASPCDNJRSP-UHFFFAOYSA-N
MW159.44 g/mol
LogP2.93
Rot. Bonds

About 3,3,3-trichloro-2-methylprop-1-ene

3,3,3-trichloro-2-methylprop-1-ene (PubChem CID 20862) has the molecular formula C4H5Cl3 and a molecular weight of 159.44 g/mol. Its IUPAC name is 3,3,3-trichloro-2-methylprop-1-ene.

Molecular Properties

Compound Name3,3,3-trichloro-2-methylprop-1-ene
PubChem CID20862
Molecular FormulaC4H5Cl3
Molecular Weight159.44 g/mol
Exact Mass157.95
IUPAC Name3,3,3-trichloro-2-methylprop-1-ene
SMILESC=C(C)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3/c1-3(2)4(5,6)7/h1H2,2H3
InChIKeyAIZNASPCDNJRSP-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dichloro-2-methyl-1-propene
CID 642193
3,3-Dichloro-2-methyl-1-propene
CID 115272
1,1-Dichloro-2-methylpropene
CID 134271
Z-1,3-Dichloro-2-methyl-propene
CID 643913
1,3-Dichloro-2-methylpropene
CID 18801
1,3,3,3-Tetrachloro-2-methyl-1-propene
CID 57167289
2-Chloromethyl-3,3-dichloropropene
CID 43492
4,4,4-Trichloro-2-methylbut-1-ene
CID 13227605
3,3-Dichloro-2-methyl-but-1-ene
CID 3852921
1,1-Dichloro-3,3-dimethylallene
CID 129655189
(E)-1-Propene, 1,3,3-trichloro-2-methyl
CID 5352136
(Z)-1-Propene, 1,3,3-trichloro-2-methyl
CID 5352137

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trichloro-2-methylprop-1-ene?
The IUPAC name of 3,3,3-trichloro-2-methylprop-1-ene (CID 20862) is 3,3,3-trichloro-2-methylprop-1-ene.
What is the SMILES notation for 3,3,3-trichloro-2-methylprop-1-ene?
The canonical SMILES for 3,3,3-trichloro-2-methylprop-1-ene is C=C(C)C(Cl)(Cl)Cl.
What is the InChIKey of 3,3,3-trichloro-2-methylprop-1-ene?
The InChIKey is AIZNASPCDNJRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3/c1-3(2)4(5,6)7/h1H2,2H3.
What are the key properties of 3,3,3-trichloro-2-methylprop-1-ene?
3,3,3-trichloro-2-methylprop-1-ene has a molecular weight of 159.44 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trichloro-2-methylprop-1-ene is sourced from PubChem (CID 20862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).