1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole

C12H13F3N4O — CID 23117938

IUPAC1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole
SMILESCCCCOc1cccc(-n2nnnc2C(F)(F)F)c1
InChIInChI=1S/C12H13F3N4O/c1-2-3-7-20-10-6-4-5-9(8-10)19-11(12(13,14)15)16-17-18-19/h4-6,8H,2-3,7H2,1H3
InChIKeyVPCJFGZWLZMLFJ-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.86
Rot. Bonds5

About 1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole

1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole (PubChem CID 23117938) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole
PubChem CID23117938
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole
SMILESCCCCOc1cccc(-n2nnnc2C(F)(F)F)c1
InChIInChI=1S/C12H13F3N4O/c1-2-3-7-20-10-6-4-5-9(8-10)19-11(12(13,14)15)16-17-18-19/h4-6,8H,2-3,7H2,1H3
InChIKeyVPCJFGZWLZMLFJ-UHFFFAOYSA-N
XLogP2.86
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Methoxy-phenyl)-1H-tetrazole
CID 856021
1-(3-ethoxyphenyl)-5-(4-methoxyphenyl)-1H-tetrazole
CID 665835
5-(Phenoxymethyl)-1-phenyltetrazole
CID 2969379
5-(4-Methoxy-phenoxymethyl)-1-phenyl-1H-tetrazole
CID 3142138
N,N'-dimethyl-N'-[[1-[4-(2,2,2-trifluoroethoxy)phenyl]tetrazol-5-yl]methyl]ethane-1,2-diamine
CID 156015682
3-(5-methyl-1H-tetrazol-1-yl)phenol
CID 16765171
3-Methoxy-5-(5-methyl-1h-tetrazol-1-yl)aniline
CID 3155252
1-(4-Methoxyphenyl)-5-methyltetrazole
CID 12409991
1-[2-(4-fluorophenoxy)phenyl]-5-methyl-1H-tetrazole
CID 16766565
1-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-tetrazole
CID 11118262
1-(4-Benzyloxy-phenyl)-5-trifluoromethyl-1H-tetrazole
CID 21197251
5-(1,1,2,2,2-Pentafluoroethyl)-1-(4-propoxyphenyl)tetrazole
CID 23117931

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole?
The IUPAC name of 1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole (CID 23117938) is 1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole.
What is the SMILES notation for 1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole?
The canonical SMILES for 1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole is CCCCOc1cccc(-n2nnnc2C(F)(F)F)c1.
What is the InChIKey of 1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole?
The InChIKey is VPCJFGZWLZMLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-2-3-7-20-10-6-4-5-9(8-10)19-11(12(13,14)15)16-17-18-19/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole?
1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole has a molecular weight of 286.26 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-5-(trifluoromethyl)tetrazole is sourced from PubChem (CID 23117938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).