2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline

C10H10F3N5 — CID 55175336

IUPAC2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
SMILESNc1ccccc1-c1nnnn1CCC(F)(F)F
InChIInChI=1S/C10H10F3N5/c11-10(12,13)5-6-18-9(15-16-17-18)7-3-1-2-4-8(7)14/h1-4H,5-6,14H2
InChIKeyUWYJDAGTQCXIDL-UHFFFAOYSA-N
MW257.22 g/mol
LogP1.87
Rot. Bonds3

About 2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline

2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline (PubChem CID 55175336) has the molecular formula C10H10F3N5 and a molecular weight of 257.22 g/mol. Its IUPAC name is 2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
PubChem CID55175336
Molecular FormulaC10H10F3N5
Molecular Weight257.22 g/mol
Exact Mass257.09
IUPAC Name2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
SMILESNc1ccccc1-c1nnnn1CCC(F)(F)F
InChIInChI=1S/C10H10F3N5/c11-10(12,13)5-6-18-9(15-16-17-18)7-3-1-2-4-8(7)14/h1-4H,5-6,14H2
InChIKeyUWYJDAGTQCXIDL-UHFFFAOYSA-N
XLogP1.87
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 51.87
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 2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline (CID 55175336) is 2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline is Nc1ccccc1-c1nnnn1CCC(F)(F)F.
What is the InChIKey of 2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The InChIKey is UWYJDAGTQCXIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5/c11-10(12,13)5-6-18-9(15-16-17-18)7-3-1-2-4-8(7)14/h1-4H,5-6,14H2.
What are the key properties of 2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline has a molecular weight of 257.22 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 55175336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).