1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine

C14H14F3N3 — CID 2797053

IUPAC1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(C(F)(F)F)ccc1NCCc1ccccn1
InChIInChI=1S/C14H14F3N3/c15-14(16,17)10-4-5-13(12(18)9-10)20-8-6-11-3-1-2-7-19-11/h1-5,7,9,20H,6,8,18H2
InChIKeyHDZALNBZIRMYDD-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.34
Rot. Bonds4

About 1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine

1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 2797053) has the molecular formula C14H14F3N3 and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID2797053
Molecular FormulaC14H14F3N3
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(C(F)(F)F)ccc1NCCc1ccccn1
InChIInChI=1S/C14H14F3N3/c15-14(16,17)10-4-5-13(12(18)9-10)20-8-6-11-3-1-2-7-19-11/h1-5,7,9,20H,6,8,18H2
InChIKeyHDZALNBZIRMYDD-UHFFFAOYSA-N
XLogP3.34
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.34
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 1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine (CID 2797053) is 1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine is Nc1cc(C(F)(F)F)ccc1NCCc1ccccn1.
What is the InChIKey of 1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is HDZALNBZIRMYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3/c15-14(16,17)10-4-5-13(12(18)9-10)20-8-6-11-3-1-2-7-19-11/h1-5,7,9,20H,6,8,18H2.
What are the key properties of 1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 281.28 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 2797053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).