1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole

C9H6ClF2N3 — CID 63077069

IUPAC1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole
SMILESFc1cc(CCl)cc(F)c1-n1cncn1
InChIInChI=1S/C9H6ClF2N3/c10-3-6-1-7(11)9(8(12)2-6)15-5-13-4-14-15/h1-2,4-5H,3H2
InChIKeyZFEFKUWVQDNWHX-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.28
Rot. Bonds2

About 1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole

1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole (PubChem CID 63077069) has the molecular formula C9H6ClF2N3 and a molecular weight of 229.62 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole
PubChem CID63077069
Molecular FormulaC9H6ClF2N3
Molecular Weight229.62 g/mol
Exact Mass229.02
IUPAC Name1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole
SMILESFc1cc(CCl)cc(F)c1-n1cncn1
InChIInChI=1S/C9H6ClF2N3/c10-3-6-1-7(11)9(8(12)2-6)15-5-13-4-14-15/h1-2,4-5H,3H2
InChIKeyZFEFKUWVQDNWHX-UHFFFAOYSA-N
XLogP2.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole (CID 63077069) is 1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole is Fc1cc(CCl)cc(F)c1-n1cncn1.
What is the InChIKey of 1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole?
The InChIKey is ZFEFKUWVQDNWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2N3/c10-3-6-1-7(11)9(8(12)2-6)15-5-13-4-14-15/h1-2,4-5H,3H2.
What are the key properties of 1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole?
1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole has a molecular weight of 229.62 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole is sourced from PubChem (CID 63077069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).