ethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate

C16H31FN2O2 — CID 142152002

IUPACethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCCC(F)CN(C)C)CC1
InChIInChI=1S/C16H31FN2O2/c1-4-21-16(20)14-8-11-19(12-9-14)10-6-5-7-15(17)13-18(2)3/h14-15H,4-13H2,1-3H3
InChIKeyDNACMCOMFAFLQX-UHFFFAOYSA-N
MW302.43 g/mol
LogP2.33
Rot. Bonds9

About ethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate

ethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate (PubChem CID 142152002) has the molecular formula C16H31FN2O2 and a molecular weight of 302.43 g/mol. Its IUPAC name is ethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate
PubChem CID142152002
Molecular FormulaC16H31FN2O2
Molecular Weight302.43 g/mol
Exact Mass302.24
IUPAC Nameethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCCC(F)CN(C)C)CC1
InChIInChI=1S/C16H31FN2O2/c1-4-21-16(20)14-8-11-19(12-9-14)10-6-5-7-15(17)13-18(2)3/h14-15H,4-13H2,1-3H3
InChIKeyDNACMCOMFAFLQX-UHFFFAOYSA-N
XLogP2.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate (CID 142152002) is ethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCCCC(F)CN(C)C)CC1.
What is the InChIKey of ethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate?
The InChIKey is DNACMCOMFAFLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FN2O2/c1-4-21-16(20)14-8-11-19(12-9-14)10-6-5-7-15(17)13-18(2)3/h14-15H,4-13H2,1-3H3.
What are the key properties of ethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate?
ethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate has a molecular weight of 302.43 g/mol, XLogP of 2.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(dimethylamino)-5-fluorohexyl]piperidine-4-carboxylate is sourced from PubChem (CID 142152002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).