3,3,3-trichloroprop-1-ene

C6H6Cl6 — CID 157415991

IUPAC3,3,3-trichloroprop-1-ene
SMILESC=CC(Cl)(Cl)Cl.C=CC(Cl)(Cl)Cl
InChIInChI=1S/2C3H3Cl3/c2*1-2-3(4,5)6/h2*2H,1H2
InChIKeyBOVUBPLDBLOJOQ-UHFFFAOYSA-N
MW290.83 g/mol
LogP5.09
Rot. Bonds

About 3,3,3-trichloroprop-1-ene

3,3,3-trichloroprop-1-ene (PubChem CID 157415991) has the molecular formula C6H6Cl6 and a molecular weight of 290.83 g/mol. Its IUPAC name is 3,3,3-trichloroprop-1-ene.

Molecular Properties

Compound Name3,3,3-trichloroprop-1-ene
PubChem CID157415991
Molecular FormulaC6H6Cl6
Molecular Weight290.83 g/mol
Exact Mass287.86
IUPAC Name3,3,3-trichloroprop-1-ene
SMILESC=CC(Cl)(Cl)Cl.C=CC(Cl)(Cl)Cl
InChIInChI=1S/2C3H3Cl3/c2*1-2-3(4,5)6/h2*2H,1H2
InChIKeyBOVUBPLDBLOJOQ-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.83
LogP ≤ 55.09
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

3,3,3-trifluoroprop-1-ene
CID 90915807
chloroethene;1,1,1,2,2,2-hexachloroethane
CID 160710284
2,2-dichlorobut-3-enal
CID 24972381
1,1-dichloroprop-2-enyl(trimethyl)silane
CID 11137777
3,3,4-trichloropent-1-ene
CID 174917645
6-chloro-3,3,4,4,5,5,6,6-octafluorohex-1-ene
CID 10923361
3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene
CID 159816645
3,3-dichloropent-4-en-1-ol
CID 130124779
1,1-dichloroprop-2-enylbenzene
CID 23350286
2,3,3-trimethylpent-4-en-2-ylsilane
CID 175326374
3,3-dimethylbut-1-ene;2,2-dimethylpropane
CID 162278792
1,1-disilylprop-2-en-1-amine
CID 173457267

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trichloroprop-1-ene?
The IUPAC name of 3,3,3-trichloroprop-1-ene (CID 157415991) is 3,3,3-trichloroprop-1-ene.
What is the SMILES notation for 3,3,3-trichloroprop-1-ene?
The canonical SMILES for 3,3,3-trichloroprop-1-ene is C=CC(Cl)(Cl)Cl.C=CC(Cl)(Cl)Cl.
What is the InChIKey of 3,3,3-trichloroprop-1-ene?
The InChIKey is BOVUBPLDBLOJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H3Cl3/c2*1-2-3(4,5)6/h2*2H,1H2.
What are the key properties of 3,3,3-trichloroprop-1-ene?
3,3,3-trichloroprop-1-ene has a molecular weight of 290.83 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trichloroprop-1-ene is sourced from PubChem (CID 157415991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).