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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Related Compounds

4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 154593403
4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 158631552
4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline
CID 161461098
4-fluoro-2-propan-2-yl-6-[2-(5-pyrazol-1-ylpentoxy)-4-pyridinyl]aniline
CID 175780001
2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline;pyridin-4-ylboronic acid
CID 158186199
3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline
CID 161419774
1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide
CID 156641148
2-chloro-4-fluoro-6-(2-methyl-4-pyridinyl)aniline
CID 107616008
2-bromo-4-fluoro-6-(2-methoxy-4-pyridinyl)aniline
CID 153356943
4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine
CID 175490071
4-(2-amino-5-fluoro-3-propan-2-ylphenyl)pyridine-2-carbonitrile;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylimidazol-4-yl)sulfonylurea;4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate
CID 160802231
1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea
CID 137499336

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).