4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine

C15H13FN2O — CID 175490071

IUPAC4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine
SMILESCC(C)c1cc(F)cc(-c2ccncc2)c1N=C=O
InChIInChI=1S/C15H13FN2O/c1-10(2)13-7-12(16)8-14(15(13)18-9-19)11-3-5-17-6-4-11/h3-8,10H,1-2H3
InChIKeyBUJWJAFKYKGPIU-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.98
Rot. Bonds3

About 4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine

4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine (PubChem CID 175490071) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine.

Molecular Properties

Compound Name4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine
PubChem CID175490071
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine
SMILESCC(C)c1cc(F)cc(-c2ccncc2)c1N=C=O
InChIInChI=1S/C15H13FN2O/c1-10(2)13-7-12(16)8-14(15(13)18-9-19)11-3-5-17-6-4-11/h3-8,10H,1-2H3
InChIKeyBUJWJAFKYKGPIU-UHFFFAOYSA-N
XLogP3.98
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline
CID 161419774
5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene
CID 155313315
4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline
CID 161461098
2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline;pyridin-4-ylboronic acid
CID 158186199
4-propan-2-yl-3-pyridin-4-ylpyridine
CID 138726377
3-isocyanato-6-methyl-2,4-di(propan-2-yl)pyridine
CID 175100048
N-[(1E,3E)-3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-1-propan-2-yloxypenta-1,3-dienyl]methanimine
CID 155313365
2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline
CID 155313290
4-(2,5-difluoro-4-pyridin-4-ylphenyl)pyridine
CID 102193894
5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid
CID 153356831
5-fluoro-7-propan-2-yl-1,3-benzoxazole
CID 178038832
4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 154593403

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine?
The IUPAC name of 4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine (CID 175490071) is 4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine.
What is the SMILES notation for 4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine?
The canonical SMILES for 4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine is CC(C)c1cc(F)cc(-c2ccncc2)c1N=C=O.
What is the InChIKey of 4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine?
The InChIKey is BUJWJAFKYKGPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-10(2)13-7-12(16)8-14(15(13)18-9-19)11-3-5-17-6-4-11/h3-8,10H,1-2H3.
What are the key properties of 4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine?
4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine has a molecular weight of 256.28 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine is sourced from PubChem (CID 175490071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).