4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline

C13H15F2N5 — CID 114550868

IUPAC4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline
SMILESCC1CCC(n2nnnc2-c2cc(F)c(F)cc2N)C1
InChIInChI=1S/C13H15F2N5/c1-7-2-3-8(4-7)20-13(17-18-19-20)9-5-10(14)11(15)6-12(9)16/h5-8H,2-4,16H2,1H3
InChIKeyZMBRUDXHKMSJNM-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.56
Rot. Bonds2

About 4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline

4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline (PubChem CID 114550868) has the molecular formula C13H15F2N5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline
PubChem CID114550868
Molecular FormulaC13H15F2N5
Molecular Weight279.29 g/mol
Exact Mass279.13
IUPAC Name4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline
SMILESCC1CCC(n2nnnc2-c2cc(F)c(F)cc2N)C1
InChIInChI=1S/C13H15F2N5/c1-7-2-3-8(4-7)20-13(17-18-19-20)9-5-10(14)11(15)6-12(9)16/h5-8H,2-4,16H2,1H3
InChIKeyZMBRUDXHKMSJNM-UHFFFAOYSA-N
XLogP2.56
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline?
The IUPAC name of 4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline (CID 114550868) is 4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline is CC1CCC(n2nnnc2-c2cc(F)c(F)cc2N)C1.
What is the InChIKey of 4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline?
The InChIKey is ZMBRUDXHKMSJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N5/c1-7-2-3-8(4-7)20-13(17-18-19-20)9-5-10(14)11(15)6-12(9)16/h5-8H,2-4,16H2,1H3.
What are the key properties of 4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline?
4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline has a molecular weight of 279.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 114550868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).