butyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate

C12H22F2N2O2 — CID 175809109

IUPACbutyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(N(C)C)C(F)(F)C1
InChIInChI=1S/C12H22F2N2O2/c1-4-5-8-18-11(17)16-7-6-10(15(2)3)12(13,14)9-16/h10H,4-9H2,1-3H3
InChIKeyDWXPGFQDZYSKFY-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.19
Rot. Bonds4

About butyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate

butyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate (PubChem CID 175809109) has the molecular formula C12H22F2N2O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is butyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate
PubChem CID175809109
Molecular FormulaC12H22F2N2O2
Molecular Weight264.32 g/mol
Exact Mass264.16
IUPAC Namebutyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(N(C)C)C(F)(F)C1
InChIInChI=1S/C12H22F2N2O2/c1-4-5-8-18-11(17)16-7-6-10(15(2)3)12(13,14)9-16/h10H,4-9H2,1-3H3
InChIKeyDWXPGFQDZYSKFY-UHFFFAOYSA-N
XLogP2.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 butyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of butyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate (CID 175809109) is butyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for butyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate is CCCCOC(=O)N1CCC(N(C)C)C(F)(F)C1.
What is the InChIKey of butyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is DWXPGFQDZYSKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O2/c1-4-5-8-18-11(17)16-7-6-10(15(2)3)12(13,14)9-16/h10H,4-9H2,1-3H3.
What are the key properties of butyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate?
butyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 175809109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).