3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline

C14H11F2N5 — CID 63735834

IUPAC3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline
SMILESNc1ccc(-n2nnc(-c3ccccc3)n2)c(C(F)F)c1
InChIInChI=1S/C14H11F2N5/c15-13(16)11-8-10(17)6-7-12(11)21-19-14(18-20-21)9-4-2-1-3-5-9/h1-8,13H,17H2
InChIKeyPKLZCNNQFVOQKN-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.85
Rot. Bonds3

About 3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline

3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline (PubChem CID 63735834) has the molecular formula C14H11F2N5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline
PubChem CID63735834
Molecular FormulaC14H11F2N5
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline
SMILESNc1ccc(-n2nnc(-c3ccccc3)n2)c(C(F)F)c1
InChIInChI=1S/C14H11F2N5/c15-13(16)11-8-10(17)6-7-12(11)21-19-14(18-20-21)9-4-2-1-3-5-9/h1-8,13H,17H2
InChIKeyPKLZCNNQFVOQKN-UHFFFAOYSA-N
XLogP2.85
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.85
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-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline (CID 63735834) is 3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline is Nc1ccc(-n2nnc(-c3ccccc3)n2)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline?
The InChIKey is PKLZCNNQFVOQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5/c15-13(16)11-8-10(17)6-7-12(11)21-19-14(18-20-21)9-4-2-1-3-5-9/h1-8,13H,17H2.
What are the key properties of 3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline?
3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline has a molecular weight of 287.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(5-phenyltetrazol-2-yl)aniline is sourced from PubChem (CID 63735834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).