1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine

C8H7ClFN5 — CID 79505932

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine
SMILESNc1nnnn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7ClFN5/c9-6-3-5(1-2-7(6)10)4-15-8(11)12-13-14-15/h1-3H,4H2,(H2,11,12,14)
InChIKeyJBLYSGWDESAILX-UHFFFAOYSA-N
MW227.63 g/mol
LogP1.10
Rot. Bonds2

About 1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine

1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine (PubChem CID 79505932) has the molecular formula C8H7ClFN5 and a molecular weight of 227.63 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine
PubChem CID79505932
Molecular FormulaC8H7ClFN5
Molecular Weight227.63 g/mol
Exact Mass227.04
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine
SMILESNc1nnnn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7ClFN5/c9-6-3-5(1-2-7(6)10)4-15-8(11)12-13-14-15/h1-3H,4H2,(H2,11,12,14)
InChIKeyJBLYSGWDESAILX-UHFFFAOYSA-N
XLogP1.10
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.63
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine (CID 79505932) is 1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine is Nc1nnnn1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine?
The InChIKey is JBLYSGWDESAILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFN5/c9-6-3-5(1-2-7(6)10)4-15-8(11)12-13-14-15/h1-3H,4H2,(H2,11,12,14).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine?
1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine has a molecular weight of 227.63 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine is sourced from PubChem (CID 79505932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).