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

C9H7ClF3N5 — CID 55245670

IUPAC3-chloro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESNc1cccc(Cl)c1-c1nnnn1CC(F)(F)F
InChIInChI=1S/C9H7ClF3N5/c10-5-2-1-3-6(14)7(5)8-15-16-17-18(8)4-9(11,12)13/h1-3H,4,14H2
InChIKeyJSVZUFRTKWFORJ-UHFFFAOYSA-N
MW277.64 g/mol
LogP2.14
Rot. Bonds2

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

3-chloro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (PubChem CID 55245670) has the molecular formula C9H7ClF3N5 and a molecular weight of 277.64 g/mol. Its IUPAC name is 3-chloro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
PubChem CID55245670
Molecular FormulaC9H7ClF3N5
Molecular Weight277.64 g/mol
Exact Mass277.03
IUPAC Name3-chloro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESNc1cccc(Cl)c1-c1nnnn1CC(F)(F)F
InChIInChI=1S/C9H7ClF3N5/c10-5-2-1-3-6(14)7(5)8-15-16-17-18(8)4-9(11,12)13/h1-3H,4,14H2
InChIKeyJSVZUFRTKWFORJ-UHFFFAOYSA-N
XLogP2.14
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.64
LogP ≤ 52.14
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 3-chloro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-chloro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (CID 55245670) is 3-chloro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-chloro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is Nc1cccc(Cl)c1-c1nnnn1CC(F)(F)F.
What is the InChIKey of 3-chloro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The InChIKey is JSVZUFRTKWFORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N5/c10-5-2-1-3-6(14)7(5)8-15-16-17-18(8)4-9(11,12)13/h1-3H,4,14H2.
What are the key properties of 3-chloro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
3-chloro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline has a molecular weight of 277.64 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 55245670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).