4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide

C14H18BrFN2O2 — CID 97158591

IUPAC4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide
SMILESCCO[C@H]1CCCN(c2cc(Br)cc(F)c2C(N)=O)C1
InChIInChI=1S/C14H18BrFN2O2/c1-2-20-10-4-3-5-18(8-10)12-7-9(15)6-11(16)13(12)14(17)19/h6-7,10H,2-5,8H2,1H3,(H2,17,19)/t10-/m0/s1
InChIKeyHRJMNHXNDRPQQD-JTQLQIEISA-N
MW345.21 g/mol
LogP2.69
Rot. Bonds4

About 4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide

4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide (PubChem CID 97158591) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is 4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide
PubChem CID97158591
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide
SMILESCCO[C@H]1CCCN(c2cc(Br)cc(F)c2C(N)=O)C1
InChIInChI=1S/C14H18BrFN2O2/c1-2-20-10-4-3-5-18(8-10)12-7-9(15)6-11(16)13(12)14(17)19/h6-7,10H,2-5,8H2,1H3,(H2,17,19)/t10-/m0/s1
InChIKeyHRJMNHXNDRPQQD-JTQLQIEISA-N
XLogP2.69
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide?
The IUPAC name of 4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide (CID 97158591) is 4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide.
What is the SMILES notation for 4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide?
The canonical SMILES for 4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide is CCO[C@H]1CCCN(c2cc(Br)cc(F)c2C(N)=O)C1.
What is the InChIKey of 4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide?
The InChIKey is HRJMNHXNDRPQQD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c1-2-20-10-4-3-5-18(8-10)12-7-9(15)6-11(16)13(12)14(17)19/h6-7,10H,2-5,8H2,1H3,(H2,17,19)/t10-/m0/s1.
What are the key properties of 4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide?
4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide has a molecular weight of 345.21 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3S)-3-ethoxypiperidin-1-yl]-6-fluorobenzamide is sourced from PubChem (CID 97158591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).