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

C15H14FN3 — CID 154593403

IUPAC4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
SMILES[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2N)ccn1
InChIInChI=1S/C15H14FN3/c1-9(2)12-7-11(16)8-13(15(12)17)10-4-5-19-14(6-10)18-3/h4-9H,17H2,1-2H3
InChIKeyZINIMCGUVHSYDO-UHFFFAOYSA-N
MW255.30 g/mol
LogP4.14
Rot. Bonds2

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

4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline (PubChem CID 154593403) has the molecular formula C15H14FN3 and a molecular weight of 255.30 g/mol. Its IUPAC name is 4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline.

Molecular Properties

Compound Name4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
PubChem CID154593403
Molecular FormulaC15H14FN3
Molecular Weight255.30 g/mol
Exact Mass255.12
IUPAC Name4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
SMILES[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2N)ccn1
InChIInChI=1S/C15H14FN3/c1-9(2)12-7-11(16)8-13(15(12)17)10-4-5-19-14(6-10)18-3/h4-9H,17H2,1-2H3
InChIKeyZINIMCGUVHSYDO-UHFFFAOYSA-N
XLogP4.14
TPSA43.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 158631552
2-(2-ethynyl-4-pyridinyl)-4-fluoro-6-propan-2-ylaniline
CID 155313290
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
1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea
CID 155613830
1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea
CID 155627816
2-bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline;pyridin-4-ylboronic acid
CID 158186199
1-[1-[[4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-yl]pyrazole-3-sulfinamide
CID 156641148
[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide
CID 162215802
2-chloro-4-fluoro-6-(2-methyl-4-pyridinyl)aniline
CID 107616008
2-bromo-4-fluoro-6-(2-methoxy-4-pyridinyl)aniline
CID 153356943
3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline
CID 161419774

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline?
The IUPAC name of 4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline (CID 154593403) is 4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline.
What is the SMILES notation for 4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline?
The canonical SMILES for 4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline is [C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2N)ccn1.
What is the InChIKey of 4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline?
The InChIKey is ZINIMCGUVHSYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3/c1-9(2)12-7-11(16)8-13(15(12)17)10-4-5-19-14(6-10)18-3/h4-9H,17H2,1-2H3.
What are the key properties of 4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline?
4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline has a molecular weight of 255.30 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline is sourced from PubChem (CID 154593403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).