2,4,6-trichloro-N-pent-3-ynylaniline

C11H10Cl3N — CID 104806201

IUPAC2,4,6-trichloro-N-pent-3-ynylaniline
SMILESCC#CCCNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H10Cl3N/c1-2-3-4-5-15-11-9(13)6-8(12)7-10(11)14/h6-7,15H,4-5H2,1H3
InChIKeyOOVPKQCIXLKSAN-UHFFFAOYSA-N
MW262.57 g/mol
LogP4.47
Rot. Bonds3

About 2,4,6-trichloro-N-pent-3-ynylaniline

2,4,6-trichloro-N-pent-3-ynylaniline (PubChem CID 104806201) has the molecular formula C11H10Cl3N and a molecular weight of 262.57 g/mol. Its IUPAC name is 2,4,6-trichloro-N-pent-3-ynylaniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-pent-3-ynylaniline
PubChem CID104806201
Molecular FormulaC11H10Cl3N
Molecular Weight262.57 g/mol
Exact Mass260.99
IUPAC Name2,4,6-trichloro-N-pent-3-ynylaniline
SMILESCC#CCCNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H10Cl3N/c1-2-3-4-5-15-11-9(13)6-8(12)7-10(11)14/h6-7,15H,4-5H2,1H3
InChIKeyOOVPKQCIXLKSAN-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-pent-3-ynylaniline?
The IUPAC name of 2,4,6-trichloro-N-pent-3-ynylaniline (CID 104806201) is 2,4,6-trichloro-N-pent-3-ynylaniline.
What is the SMILES notation for 2,4,6-trichloro-N-pent-3-ynylaniline?
The canonical SMILES for 2,4,6-trichloro-N-pent-3-ynylaniline is CC#CCCNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2,4,6-trichloro-N-pent-3-ynylaniline?
The InChIKey is OOVPKQCIXLKSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3N/c1-2-3-4-5-15-11-9(13)6-8(12)7-10(11)14/h6-7,15H,4-5H2,1H3.
What are the key properties of 2,4,6-trichloro-N-pent-3-ynylaniline?
2,4,6-trichloro-N-pent-3-ynylaniline has a molecular weight of 262.57 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-pent-3-ynylaniline is sourced from PubChem (CID 104806201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).