4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine

C11H19F2N5 — CID 114216389

IUPAC4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine
SMILESNCCCCn1nnnc1C1CCCC(F)(F)C1
InChIInChI=1S/C11H19F2N5/c12-11(13)5-3-4-9(8-11)10-15-16-17-18(10)7-2-1-6-14/h9H,1-8,14H2
InChIKeyGLDMQDMGWWYVKU-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.70
Rot. Bonds5

About 4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine

4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine (PubChem CID 114216389) has the molecular formula C11H19F2N5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine
PubChem CID114216389
Molecular FormulaC11H19F2N5
Molecular Weight259.30 g/mol
Exact Mass259.16
IUPAC Name4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine
SMILESNCCCCn1nnnc1C1CCCC(F)(F)C1
InChIInChI=1S/C11H19F2N5/c12-11(13)5-3-4-9(8-11)10-15-16-17-18(10)7-2-1-6-14/h9H,1-8,14H2
InChIKeyGLDMQDMGWWYVKU-UHFFFAOYSA-N
XLogP1.70
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine?
The IUPAC name of 4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine (CID 114216389) is 4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine is NCCCCn1nnnc1C1CCCC(F)(F)C1.
What is the InChIKey of 4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine?
The InChIKey is GLDMQDMGWWYVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N5/c12-11(13)5-3-4-9(8-11)10-15-16-17-18(10)7-2-1-6-14/h9H,1-8,14H2.
What are the key properties of 4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine?
4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine has a molecular weight of 259.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,3-difluorocyclohexyl)tetrazol-1-yl]butan-1-amine is sourced from PubChem (CID 114216389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).