4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine

C11H13BrFN5 — CID 106387203

IUPAC4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine
SMILESNCCCCn1nnnc1-c1cc(F)ccc1Br
InChIInChI=1S/C11H13BrFN5/c12-10-4-3-8(13)7-9(10)11-15-16-17-18(11)6-2-1-5-14/h3-4,7H,1-2,5-6,14H2
InChIKeyORZQTFZDJZGCOG-UHFFFAOYSA-N
MW314.16 g/mol
LogP1.98
Rot. Bonds5

About 4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine

4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine (PubChem CID 106387203) has the molecular formula C11H13BrFN5 and a molecular weight of 314.16 g/mol. Its IUPAC name is 4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine
PubChem CID106387203
Molecular FormulaC11H13BrFN5
Molecular Weight314.16 g/mol
Exact Mass313.03
IUPAC Name4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine
SMILESNCCCCn1nnnc1-c1cc(F)ccc1Br
InChIInChI=1S/C11H13BrFN5/c12-10-4-3-8(13)7-9(10)11-15-16-17-18(11)6-2-1-5-14/h3-4,7H,1-2,5-6,14H2
InChIKeyORZQTFZDJZGCOG-UHFFFAOYSA-N
XLogP1.98
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2-fluorophenyl)tetrazol-1-yl]butan-1-amine
CID 84758985
4-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]butan-1-amine
CID 114182235
4-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]butan-1-amine
CID 106387339
4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine
CID 84759025
4-[5-(3,5-dibromo-2-pyridinyl)tetrazol-1-yl]butan-1-amine
CID 114182243
4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline
CID 63004368
3-[5-(2-fluoro-3-methylphenyl)tetrazol-1-yl]propan-1-amine
CID 107111665
4-fluoro-2-(1-propyltetrazol-5-yl)aniline
CID 61376378
2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline
CID 61378138
4-(5-pyridin-4-yltetrazol-1-yl)butan-1-amine
CID 84758971
4-[5-(4-fluoro-2-methylphenyl)tetrazol-1-yl]butanoic acid
CID 113400421
4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid
CID 66046771

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine?
The IUPAC name of 4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine (CID 106387203) is 4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine is NCCCCn1nnnc1-c1cc(F)ccc1Br.
What is the InChIKey of 4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine?
The InChIKey is ORZQTFZDJZGCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN5/c12-10-4-3-8(13)7-9(10)11-15-16-17-18(11)6-2-1-5-14/h3-4,7H,1-2,5-6,14H2.
What are the key properties of 4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine?
4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine has a molecular weight of 314.16 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine is sourced from PubChem (CID 106387203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).