2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine

C12H10F3N3 — CID 18415378

IUPAC2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine
SMILESNc1ccc(N)c(-c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3/c13-12(14,15)11-8(2-1-5-18-11)9-6-7(16)3-4-10(9)17/h1-6H,16-17H2
InChIKeyBIYOAYMCLIRIIP-UHFFFAOYSA-N
MW253.23 g/mol
LogP2.93
Rot. Bonds1

About 2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine

2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine (PubChem CID 18415378) has the molecular formula C12H10F3N3 and a molecular weight of 253.23 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine
PubChem CID18415378
Molecular FormulaC12H10F3N3
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine
SMILESNc1ccc(N)c(-c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3/c13-12(14,15)11-8(2-1-5-18-11)9-6-7(16)3-4-10(9)17/h1-6H,16-17H2
InChIKeyBIYOAYMCLIRIIP-UHFFFAOYSA-N
XLogP2.93
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine?
The IUPAC name of 2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine (CID 18415378) is 2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine.
What is the SMILES notation for 2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine?
The canonical SMILES for 2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine is Nc1ccc(N)c(-c2cccnc2C(F)(F)F)c1.
What is the InChIKey of 2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine?
The InChIKey is BIYOAYMCLIRIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3/c13-12(14,15)11-8(2-1-5-18-11)9-6-7(16)3-4-10(9)17/h1-6H,16-17H2.
What are the key properties of 2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine?
2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine has a molecular weight of 253.23 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)-3-pyridinyl]benzene-1,4-diamine is sourced from PubChem (CID 18415378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).