5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole

C12H11F5N4O — CID 23117931

IUPAC5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole
SMILESCCCOc1ccc(-n2nnnc2C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H11F5N4O/c1-2-7-22-9-5-3-8(4-6-9)21-10(18-19-20-21)11(13,14)12(15,16)17/h3-6H,2,7H2,1H3
InChIKeyVGXLUSMTPSHSKK-UHFFFAOYSA-N
MW322.24 g/mol
LogP3.11
Rot. Bonds5

About 5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole

5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole (PubChem CID 23117931) has the molecular formula C12H11F5N4O and a molecular weight of 322.24 g/mol. Its IUPAC name is 5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole.

Molecular Properties

Compound Name5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole
PubChem CID23117931
Molecular FormulaC12H11F5N4O
Molecular Weight322.24 g/mol
Exact Mass322.09
IUPAC Name5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole
SMILESCCCOc1ccc(-n2nnnc2C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H11F5N4O/c1-2-7-22-9-5-3-8(4-6-9)21-10(18-19-20-21)11(13,14)12(15,16)17/h3-6H,2,7H2,1H3
InChIKeyVGXLUSMTPSHSKK-UHFFFAOYSA-N
XLogP3.11
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methoxy-phenyl)-1H-tetrazole
CID 270008
1-(4-ethoxyphenyl)-5-(prop-2-ynylthio)-1H-1,2,3,4-tetraazole
CID 2731967
N,N-dimethyl-1-(4-phenoxyphenyl)-1H-1,2,3,4-tetraazol-5-amine
CID 1482504
1-(4-methoxyphenyl)-5-phenyl-1H-tetrazole
CID 759777
1-(4-phenoxyphenyl)-1H-tetraazole
CID 781454
5-(Phenoxymethyl)-1-phenyltetrazole
CID 2969379
5-(4-Methoxy-phenoxymethyl)-1-phenyl-1H-tetrazole
CID 3142138
N,N-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,3,4-tetraazol-5-amine
CID 1475259
N'-methyl-N'-[[1-(4-propan-2-yloxyphenyl)tetrazol-5-yl]methyl]ethane-1,2-diamine
CID 156009479
N,N'-dimethyl-N'-[[1-(4-propan-2-yloxyphenyl)tetrazol-5-yl]methyl]ethane-1,2-diamine
CID 156014843
N-(2-fluorophenyl)-1-(4-methoxyphenyl)tetrazol-5-amine
CID 137527576
1-(2-fluorophenyl)-N-(4-methoxyphenyl)tetrazol-5-amine
CID 137538077

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole?
The IUPAC name of 5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole (CID 23117931) is 5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole.
What is the SMILES notation for 5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole?
The canonical SMILES for 5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole is CCCOc1ccc(-n2nnnc2C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole?
The InChIKey is VGXLUSMTPSHSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N4O/c1-2-7-22-9-5-3-8(4-6-9)21-10(18-19-20-21)11(13,14)12(15,16)17/h3-6H,2,7H2,1H3.
What are the key properties of 5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole?
5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole has a molecular weight of 322.24 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,2-pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole is sourced from PubChem (CID 23117931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).