4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline

C11H9BrF3N5 — CID 106216528

IUPAC4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline
SMILESNc1ccc(Br)c(-c2nnnn2C2(C(F)(F)F)CC2)c1
InChIInChI=1S/C11H9BrF3N5/c12-8-2-1-6(16)5-7(8)9-17-18-19-20(9)10(3-4-10)11(13,14)15/h1-2,5H,3-4,16H2
InChIKeyHHFWRBMBDOHUOI-UHFFFAOYSA-N
MW348.13 g/mol
LogP2.74
Rot. Bonds2

About 4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline

4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline (PubChem CID 106216528) has the molecular formula C11H9BrF3N5 and a molecular weight of 348.13 g/mol. Its IUPAC name is 4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline
PubChem CID106216528
Molecular FormulaC11H9BrF3N5
Molecular Weight348.13 g/mol
Exact Mass347.00
IUPAC Name4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline
SMILESNc1ccc(Br)c(-c2nnnn2C2(C(F)(F)F)CC2)c1
InChIInChI=1S/C11H9BrF3N5/c12-8-2-1-6(16)5-7(8)9-17-18-19-20(9)10(3-4-10)11(13,14)15/h1-2,5H,3-4,16H2
InChIKeyHHFWRBMBDOHUOI-UHFFFAOYSA-N
XLogP2.74
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.13
LogP ≤ 52.74
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-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline?
The IUPAC name of 4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline (CID 106216528) is 4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline?
The canonical SMILES for 4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline is Nc1ccc(Br)c(-c2nnnn2C2(C(F)(F)F)CC2)c1.
What is the InChIKey of 4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline?
The InChIKey is HHFWRBMBDOHUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N5/c12-8-2-1-6(16)5-7(8)9-17-18-19-20(9)10(3-4-10)11(13,14)15/h1-2,5H,3-4,16H2.
What are the key properties of 4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline?
4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline has a molecular weight of 348.13 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[1-[1-(trifluoromethyl)cyclopropyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 106216528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).