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

C10H15ClF3N3O — CID 113482933

IUPAC4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
SMILESCCC(Cl)c1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C10H15ClF3N3O/c1-2-8(11)9-6-17(16-15-9)4-3-5-18-7-10(12,13)14/h6,8H,2-5,7H2,1H3
InChIKeyQHFGACNUSNRSDZ-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.94
Rot. Bonds7

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

4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole (PubChem CID 113482933) has the molecular formula C10H15ClF3N3O and a molecular weight of 285.70 g/mol. Its IUPAC name is 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
PubChem CID113482933
Molecular FormulaC10H15ClF3N3O
Molecular Weight285.70 g/mol
Exact Mass285.09
IUPAC Name4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
SMILESCCC(Cl)c1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C10H15ClF3N3O/c1-2-8(11)9-6-17(16-15-9)4-3-5-18-7-10(12,13)14/h6,8H,2-5,7H2,1H3
InChIKeyQHFGACNUSNRSDZ-UHFFFAOYSA-N
XLogP2.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.94
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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Related Compounds

4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
CID 81449621
4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole
CID 103412254
1-[1-(3-ethoxypropyl)triazol-4-yl]ethanamine
CID 114420179
4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole
CID 81449816
4-(1-chloropropyl)-1-(2-phenylsulfanylethyl)triazole
CID 113482962
4-chloro-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 79785727
4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 82699338
4-(diethoxymethyl)-1-[2-(3-methoxypropoxy)ethyl]triazole
CID 103185068
4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 79784992
[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine
CID 62727099
1-(1-pentyltriazol-4-yl)ethanol
CID 81444188
4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole
CID 105374826

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The IUPAC name of 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole (CID 113482933) is 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole.
What is the SMILES notation for 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The canonical SMILES for 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole is CCC(Cl)c1cn(CCCOCC(F)(F)F)nn1.
What is the InChIKey of 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The InChIKey is QHFGACNUSNRSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3N3O/c1-2-8(11)9-6-17(16-15-9)4-3-5-18-7-10(12,13)14/h6,8H,2-5,7H2,1H3.
What are the key properties of 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole has a molecular weight of 285.70 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole is sourced from PubChem (CID 113482933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).