4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine

C17H23FN2 — CID 176872369

IUPAC4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine
SMILES[C-]#[N+]c1ccc(CN2CCC(C(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C17H23FN2/c1-17(2,3)14-7-9-20(10-8-14)12-13-5-6-15(19-4)11-16(13)18/h5-6,11,14H,7-10,12H2,1-3H3
InChIKeyTVKHYTPNJXOHJV-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.63
Rot. Bonds2

About 4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine

4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine (PubChem CID 176872369) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine.

Molecular Properties

Compound Name4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine
PubChem CID176872369
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine
SMILES[C-]#[N+]c1ccc(CN2CCC(C(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C17H23FN2/c1-17(2,3)14-7-9-20(10-8-14)12-13-5-6-15(19-4)11-16(13)18/h5-6,11,14H,7-10,12H2,1-3H3
InChIKeyTVKHYTPNJXOHJV-UHFFFAOYSA-N
XLogP4.63
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine?
The IUPAC name of 4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine (CID 176872369) is 4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine.
What is the SMILES notation for 4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine?
The canonical SMILES for 4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine is [C-]#[N+]c1ccc(CN2CCC(C(C)(C)C)CC2)c(F)c1.
What is the InChIKey of 4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine?
The InChIKey is TVKHYTPNJXOHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2/c1-17(2,3)14-7-9-20(10-8-14)12-13-5-6-15(19-4)11-16(13)18/h5-6,11,14H,7-10,12H2,1-3H3.
What are the key properties of 4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine?
4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine has a molecular weight of 274.38 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(2-fluoro-4-isocyanophenyl)methyl]piperidine is sourced from PubChem (CID 176872369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).