3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline

C16H18FN3O — CID 123754157

IUPAC3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline
SMILES[C-]#[N+]C(C)(C)Nc1ccc(CCCc2ncco2)c(F)c1
InChIInChI=1S/C16H18FN3O/c1-16(2,18-3)20-13-8-7-12(14(17)11-13)5-4-6-15-19-9-10-21-15/h7-11,20H,4-6H2,1-2H3
InChIKeyZKWSXMPEZGRBPF-UHFFFAOYSA-N
MW287.34 g/mol
LogP4.06
Rot. Bonds6

About 3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline

3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline (PubChem CID 123754157) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline
PubChem CID123754157
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline
SMILES[C-]#[N+]C(C)(C)Nc1ccc(CCCc2ncco2)c(F)c1
InChIInChI=1S/C16H18FN3O/c1-16(2,18-3)20-13-8-7-12(14(17)11-13)5-4-6-15-19-9-10-21-15/h7-11,20H,4-6H2,1-2H3
InChIKeyZKWSXMPEZGRBPF-UHFFFAOYSA-N
XLogP4.06
TPSA42.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline?
The IUPAC name of 3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline (CID 123754157) is 3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline.
What is the SMILES notation for 3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline?
The canonical SMILES for 3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline is [C-]#[N+]C(C)(C)Nc1ccc(CCCc2ncco2)c(F)c1.
What is the InChIKey of 3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline?
The InChIKey is ZKWSXMPEZGRBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-16(2,18-3)20-13-8-7-12(14(17)11-13)5-4-6-15-19-9-10-21-15/h7-11,20H,4-6H2,1-2H3.
What are the key properties of 3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline?
3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline has a molecular weight of 287.34 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-isocyanopropan-2-yl)-4-[3-(1,3-oxazol-2-yl)propyl]aniline is sourced from PubChem (CID 123754157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).