1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene

C13H13Cl3 — CID 83925169

IUPAC1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene
SMILESCC#CC(C)C(C)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H13Cl3/c1-4-5-8(2)9(3)12-10(14)6-7-11(15)13(12)16/h6-9H,1-3H3
InChIKeyLRESBUVQGYOCOW-UHFFFAOYSA-N
MW275.61 g/mol
LogP5.41
Rot. Bonds2

About 1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene

1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene (PubChem CID 83925169) has the molecular formula C13H13Cl3 and a molecular weight of 275.61 g/mol. Its IUPAC name is 1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene.

Molecular Properties

Compound Name1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene
PubChem CID83925169
Molecular FormulaC13H13Cl3
Molecular Weight275.61 g/mol
Exact Mass274.01
IUPAC Name1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene
SMILESCC#CC(C)C(C)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H13Cl3/c1-4-5-8(2)9(3)12-10(14)6-7-11(15)13(12)16/h6-9H,1-3H3
InChIKeyLRESBUVQGYOCOW-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.61
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene?
The IUPAC name of 1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene (CID 83925169) is 1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene.
What is the SMILES notation for 1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene?
The canonical SMILES for 1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene is CC#CC(C)C(C)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene?
The InChIKey is LRESBUVQGYOCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3/c1-4-5-8(2)9(3)12-10(14)6-7-11(15)13(12)16/h6-9H,1-3H3.
What are the key properties of 1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene?
1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene has a molecular weight of 275.61 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene is sourced from PubChem (CID 83925169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).