4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine

C9H9F3N6 — CID 61352878

IUPAC4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine
SMILESNc1ccc(-c2nnnn2CC(F)(F)F)c(N)c1
InChIInChI=1S/C9H9F3N6/c10-9(11,12)4-18-8(15-16-17-18)6-2-1-5(13)3-7(6)14/h1-3H,4,13-14H2
InChIKeyNFMYQVFXXUPCAY-UHFFFAOYSA-N
MW258.21 g/mol
LogP1.07
Rot. Bonds2

About 4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine

4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine (PubChem CID 61352878) has the molecular formula C9H9F3N6 and a molecular weight of 258.21 g/mol. Its IUPAC name is 4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine
PubChem CID61352878
Molecular FormulaC9H9F3N6
Molecular Weight258.21 g/mol
Exact Mass258.08
IUPAC Name4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine
SMILESNc1ccc(-c2nnnn2CC(F)(F)F)c(N)c1
InChIInChI=1S/C9H9F3N6/c10-9(11,12)4-18-8(15-16-17-18)6-2-1-5(13)3-7(6)14/h1-3H,4,13-14H2
InChIKeyNFMYQVFXXUPCAY-UHFFFAOYSA-N
XLogP1.07
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine?
The IUPAC name of 4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine (CID 61352878) is 4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine.
What is the SMILES notation for 4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine?
The canonical SMILES for 4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine is Nc1ccc(-c2nnnn2CC(F)(F)F)c(N)c1.
What is the InChIKey of 4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine?
The InChIKey is NFMYQVFXXUPCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6/c10-9(11,12)4-18-8(15-16-17-18)6-2-1-5(13)3-7(6)14/h1-3H,4,13-14H2.
What are the key properties of 4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine?
4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine has a molecular weight of 258.21 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine is sourced from PubChem (CID 61352878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).