2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline

C16H15FN2 — CID 155313290

IUPAC2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline
SMILESC#Cc1cc(-c2cc(F)cc(C(C)C)c2N)ccn1
InChIInChI=1S/C16H15FN2/c1-4-13-7-11(5-6-19-13)15-9-12(17)8-14(10(2)3)16(15)18/h1,5-10H,18H2,2-3H3
InChIKeyPCXJNUWNWRIWQT-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.57
Rot. Bonds2

About 2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline

2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline (PubChem CID 155313290) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline.

Molecular Properties

Compound Name2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline
PubChem CID155313290
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline
SMILESC#Cc1cc(-c2cc(F)cc(C(C)C)c2N)ccn1
InChIInChI=1S/C16H15FN2/c1-4-13-7-11(5-6-19-13)15-9-12(17)8-14(10(2)3)16(15)18/h1,5-10H,18H2,2-3H3
InChIKeyPCXJNUWNWRIWQT-UHFFFAOYSA-N
XLogP3.57
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline?
The IUPAC name of 2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline (CID 155313290) is 2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline.
What is the SMILES notation for 2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline?
The canonical SMILES for 2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline is C#Cc1cc(-c2cc(F)cc(C(C)C)c2N)ccn1.
What is the InChIKey of 2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline?
The InChIKey is PCXJNUWNWRIWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-4-13-7-11(5-6-19-13)15-9-12(17)8-14(10(2)3)16(15)18/h1,5-10H,18H2,2-3H3.
What are the key properties of 2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline?
2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline has a molecular weight of 254.31 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline is sourced from PubChem (CID 155313290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).