N-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide

C13H13F4N5O2 — CID 17027275

IUPACN-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCCCCn1nnc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)n1
InChIInChI=1S/C13H13F4N5O2/c1-3-4-5-22-20-13(19-21-22)18-12(23)6-7(14)9(16)11(24-2)10(17)8(6)15/h3-5H2,1-2H3,(H,18,20,23)
InChIKeyRVVSVPKRQHUNAT-UHFFFAOYSA-N
MW347.27 g/mol
LogP2.29
Rot. Bonds6

About N-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide

N-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 17027275) has the molecular formula C13H13F4N5O2 and a molecular weight of 347.27 g/mol. Its IUPAC name is N-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide
PubChem CID17027275
Molecular FormulaC13H13F4N5O2
Molecular Weight347.27 g/mol
Exact Mass347.10
IUPAC NameN-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCCCCn1nnc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)n1
InChIInChI=1S/C13H13F4N5O2/c1-3-4-5-22-20-13(19-21-22)18-12(23)6-7(14)9(16)11(24-2)10(17)8(6)15/h3-5H2,1-2H3,(H,18,20,23)
InChIKeyRVVSVPKRQHUNAT-UHFFFAOYSA-N
XLogP2.29
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The IUPAC name of N-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 17027275) is N-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide.
What is the SMILES notation for N-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The canonical SMILES for N-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide is CCCCn1nnc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)n1.
What is the InChIKey of N-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The InChIKey is RVVSVPKRQHUNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N5O2/c1-3-4-5-22-20-13(19-21-22)18-12(23)6-7(14)9(16)11(24-2)10(17)8(6)15/h3-5H2,1-2H3,(H,18,20,23).
What are the key properties of N-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide?
N-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 347.27 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butyltetrazol-5-yl)-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 17027275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).