butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate

C17H25FN2O2 — CID 69116229

IUPACbutyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2cc(N)c(F)cc2C)CC1
InChIInChI=1S/C17H25FN2O2/c1-3-4-9-22-17(21)20-7-5-13(6-8-20)14-11-16(19)15(18)10-12(14)2/h10-11,13H,3-9,19H2,1-2H3
InChIKeyZWTGOVYUBFNGKD-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.83
Rot. Bonds4

About butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate

butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate (PubChem CID 69116229) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate
PubChem CID69116229
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Namebutyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2cc(N)c(F)cc2C)CC1
InChIInChI=1S/C17H25FN2O2/c1-3-4-9-22-17(21)20-7-5-13(6-8-20)14-11-16(19)15(18)10-12(14)2/h10-11,13H,3-9,19H2,1-2H3
InChIKeyZWTGOVYUBFNGKD-UHFFFAOYSA-N
XLogP3.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate (CID 69116229) is butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2cc(N)c(F)cc2C)CC1.
What is the InChIKey of butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The InChIKey is ZWTGOVYUBFNGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-3-4-9-22-17(21)20-7-5-13(6-8-20)14-11-16(19)15(18)10-12(14)2/h10-11,13H,3-9,19H2,1-2H3.
What are the key properties of butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(5-amino-4-fluoro-2-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 69116229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).