1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole

C15H16Cl2F3N3 — CID 11574159

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole
SMILESCCCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C15H16Cl2F3N3/c1-2-3-4-5-6-11-9-23(22-21-11)14-12(16)7-10(8-13(14)17)15(18,19)20/h7-9H,2-6H2,1H3
InChIKeyPKFRRJSAWUWWHN-UHFFFAOYSA-N
MW366.21 g/mol
LogP5.72
Rot. Bonds6

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole (PubChem CID 11574159) has the molecular formula C15H16Cl2F3N3 and a molecular weight of 366.21 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole
PubChem CID11574159
Molecular FormulaC15H16Cl2F3N3
Molecular Weight366.21 g/mol
Exact Mass365.07
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole
SMILESCCCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C15H16Cl2F3N3/c1-2-3-4-5-6-11-9-23(22-21-11)14-12(16)7-10(8-13(14)17)15(18,19)20/h7-9H,2-6H2,1H3
InChIKeyPKFRRJSAWUWWHN-UHFFFAOYSA-N
XLogP5.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.21
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole (CID 11574159) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole is CCCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole?
The InChIKey is PKFRRJSAWUWWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2F3N3/c1-2-3-4-5-6-11-9-23(22-21-11)14-12(16)7-10(8-13(14)17)15(18,19)20/h7-9H,2-6H2,1H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole has a molecular weight of 366.21 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hexyltriazole is sourced from PubChem (CID 11574159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).