4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole

C9H13ClF3N3O — CID 81449621

IUPAC4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
SMILESCC(Cl)c1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C9H13ClF3N3O/c1-7(10)8-5-16(15-14-8)3-2-4-17-6-9(11,12)13/h5,7H,2-4,6H2,1H3
InChIKeyMCUHOGYLMDQUIS-UHFFFAOYSA-N
MW271.67 g/mol
LogP2.55
Rot. Bonds6

About 4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole

4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole (PubChem CID 81449621) has the molecular formula C9H13ClF3N3O and a molecular weight of 271.67 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
PubChem CID81449621
Molecular FormulaC9H13ClF3N3O
Molecular Weight271.67 g/mol
Exact Mass271.07
IUPAC Name4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
SMILESCC(Cl)c1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C9H13ClF3N3O/c1-7(10)8-5-16(15-14-8)3-2-4-17-6-9(11,12)13/h5,7H,2-4,6H2,1H3
InChIKeyMCUHOGYLMDQUIS-UHFFFAOYSA-N
XLogP2.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The IUPAC name of 4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole (CID 81449621) is 4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole is CC(Cl)c1cn(CCCOCC(F)(F)F)nn1.
What is the InChIKey of 4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The InChIKey is MCUHOGYLMDQUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3O/c1-7(10)8-5-16(15-14-8)3-2-4-17-6-9(11,12)13/h5,7H,2-4,6H2,1H3.
What are the key properties of 4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole has a molecular weight of 271.67 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole is sourced from PubChem (CID 81449621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).