5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole

C13H15F4N3O — CID 162565563

IUPAC5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole
SMILESFC(F)C(F)(F)COC1=CCC(/C=C/c2ncn[nH]2)CC1
InChIInChI=1S/C13H15F4N3O/c14-12(15)13(16,17)7-21-10-4-1-9(2-5-10)3-6-11-18-8-19-20-11/h3-4,6,8-9,12H,1-2,5,7H2,(H,18,19,20)/b6-3+
InChIKeyCDWDHYOLHFPFAR-ZZXKWVIFSA-N
MW305.28 g/mol
LogP3.42
Rot. Bonds6

About 5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole

5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole (PubChem CID 162565563) has the molecular formula C13H15F4N3O and a molecular weight of 305.28 g/mol. Its IUPAC name is 5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole
PubChem CID162565563
Molecular FormulaC13H15F4N3O
Molecular Weight305.28 g/mol
Exact Mass305.12
IUPAC Name5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole
SMILESFC(F)C(F)(F)COC1=CCC(/C=C/c2ncn[nH]2)CC1
InChIInChI=1S/C13H15F4N3O/c14-12(15)13(16,17)7-21-10-4-1-9(2-5-10)3-6-11-18-8-19-20-11/h3-4,6,8-9,12H,1-2,5,7H2,(H,18,19,20)/b6-3+
InChIKeyCDWDHYOLHFPFAR-ZZXKWVIFSA-N
XLogP3.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole (CID 162565563) is 5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole is FC(F)C(F)(F)COC1=CCC(/C=C/c2ncn[nH]2)CC1.
What is the InChIKey of 5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole?
The InChIKey is CDWDHYOLHFPFAR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H15F4N3O/c14-12(15)13(16,17)7-21-10-4-1-9(2-5-10)3-6-11-18-8-19-20-11/h3-4,6,8-9,12H,1-2,5,7H2,(H,18,19,20)/b6-3+.
What are the key properties of 5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole?
5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole has a molecular weight of 305.28 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)cyclohex-3-en-1-yl]ethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 162565563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).