(1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate

C13H14F2N4O3 — CID 55399271

IUPAC(1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate
SMILESCCCn1nnnc1COC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C13H14F2N4O3/c1-2-7-19-11(16-17-18-19)8-21-12(20)9-5-3-4-6-10(9)22-13(14)15/h3-6,13H,2,7-8H2,1H3
InChIKeyBURJGXFRVRZVFZ-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.04
Rot. Bonds7

About (1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate

(1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate (PubChem CID 55399271) has the molecular formula C13H14F2N4O3 and a molecular weight of 312.28 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate
PubChem CID55399271
Molecular FormulaC13H14F2N4O3
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name(1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate
SMILESCCCn1nnnc1COC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C13H14F2N4O3/c1-2-7-19-11(16-17-18-19)8-21-12(20)9-5-3-4-6-10(9)22-13(14)15/h3-6,13H,2,7-8H2,1H3
InChIKeyBURJGXFRVRZVFZ-UHFFFAOYSA-N
XLogP2.04
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 9019943
(1-propyltetrazol-5-yl)methyl 2,3-dimethoxybenzoate
CID 9203407
(1-propyltetrazol-5-yl)methyl 5-fluoro-2-methylbenzoate
CID 55472995
(1-propyltetrazol-5-yl)methyl 2-(2-methoxyanilino)pyridine-3-carboxylate
CID 27027534
(1-propyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 27027535
(1-propyltetrazol-5-yl)methyl 2-(furan-2-carbonylamino)benzoate
CID 8578938
(1-butyltetrazol-5-yl)methyl 2-benzylbenzoate
CID 55390145
benzyl 2-(difluoromethoxy)benzoate
CID 55327292
(1-propyltetrazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoate
CID 18149849
(1-propyltetrazol-5-yl)methyl furan-3-carboxylate
CID 55463280
(1-propyltetrazol-5-yl)methyl 2-phenoxyacetate
CID 55397419
(1-propyltetrazol-5-yl)methyl 4-(dimethylamino)benzoate
CID 55397270

Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate (CID 55399271) is (1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate is CCCn1nnnc1COC(=O)c1ccccc1OC(F)F.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate?
The InChIKey is BURJGXFRVRZVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O3/c1-2-7-19-11(16-17-18-19)8-21-12(20)9-5-3-4-6-10(9)22-13(14)15/h3-6,13H,2,7-8H2,1H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate?
(1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate has a molecular weight of 312.28 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 55399271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).