1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole

C12H14F2N4O — CID 75511783

IUPAC1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole
SMILESCCCCn1nnnc1COc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2N4O/c1-2-3-6-18-12(15-16-17-18)8-19-9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3
InChIKeyLKXUQNJPUSCJIO-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.33
Rot. Bonds6

About 1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole

1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole (PubChem CID 75511783) has the molecular formula C12H14F2N4O and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole.

Molecular Properties

Compound Name1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole
PubChem CID75511783
Molecular FormulaC12H14F2N4O
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole
SMILESCCCCn1nnnc1COc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2N4O/c1-2-3-6-18-12(15-16-17-18)8-19-9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3
InChIKeyLKXUQNJPUSCJIO-UHFFFAOYSA-N
XLogP2.33
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole?
The IUPAC name of 1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole (CID 75511783) is 1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole.
What is the SMILES notation for 1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole?
The canonical SMILES for 1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole is CCCCn1nnnc1COc1ccc(F)c(F)c1.
What is the InChIKey of 1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole?
The InChIKey is LKXUQNJPUSCJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O/c1-2-3-6-18-12(15-16-17-18)8-19-9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole?
1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole has a molecular weight of 268.27 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(3,4-difluorophenoxy)methyl]tetrazole is sourced from PubChem (CID 75511783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).