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

C9H7ClF3N5 — CID 61352685

IUPAC2-chloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESNc1cc(-c2nnnn2CC(F)(F)F)ccc1Cl
InChIInChI=1S/C9H7ClF3N5/c10-6-2-1-5(3-7(6)14)8-15-16-17-18(8)4-9(11,12)13/h1-3H,4,14H2
InChIKeyYWVRDXAECLXYGK-UHFFFAOYSA-N
MW277.64 g/mol
LogP2.14
Rot. Bonds2

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

2-chloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (PubChem CID 61352685) has the molecular formula C9H7ClF3N5 and a molecular weight of 277.64 g/mol. Its IUPAC name is 2-chloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
PubChem CID61352685
Molecular FormulaC9H7ClF3N5
Molecular Weight277.64 g/mol
Exact Mass277.03
IUPAC Name2-chloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESNc1cc(-c2nnnn2CC(F)(F)F)ccc1Cl
InChIInChI=1S/C9H7ClF3N5/c10-6-2-1-5(3-7(6)14)8-15-16-17-18(8)4-9(11,12)13/h1-3H,4,14H2
InChIKeyYWVRDXAECLXYGK-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 2-chloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (CID 61352685) is 2-chloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is Nc1cc(-c2nnnn2CC(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The InChIKey is YWVRDXAECLXYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N5/c10-6-2-1-5(3-7(6)14)8-15-16-17-18(8)4-9(11,12)13/h1-3H,4,14H2.
What are the key properties of 2-chloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
2-chloro-5-[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 2-chloro-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61352685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).