4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide

C13H15BrClFN2O — CID 68680732

IUPAC4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2cc(F)c(Br)cc2Cl)CC1
InChIInChI=1S/C13H15BrClFN2O/c1-18-4-2-8(3-5-18)17-13(19)9-6-12(16)10(14)7-11(9)15/h6-8H,2-5H2,1H3,(H,17,19)
InChIKeyWXAKDNSTOGYCFF-UHFFFAOYSA-N
MW349.63 g/mol
LogP3.07
Rot. Bonds2

About 4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide

4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 68680732) has the molecular formula C13H15BrClFN2O and a molecular weight of 349.63 g/mol. Its IUPAC name is 4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID68680732
Molecular FormulaC13H15BrClFN2O
Molecular Weight349.63 g/mol
Exact Mass348.00
IUPAC Name4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2cc(F)c(Br)cc2Cl)CC1
InChIInChI=1S/C13H15BrClFN2O/c1-18-4-2-8(3-5-18)17-13(19)9-6-12(16)10(14)7-11(9)15/h6-8H,2-5H2,1H3,(H,17,19)
InChIKeyWXAKDNSTOGYCFF-UHFFFAOYSA-N
XLogP3.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.63
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide (CID 68680732) is 4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2cc(F)c(Br)cc2Cl)CC1.
What is the InChIKey of 4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is WXAKDNSTOGYCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFN2O/c1-18-4-2-8(3-5-18)17-13(19)9-6-12(16)10(14)7-11(9)15/h6-8H,2-5H2,1H3,(H,17,19).
What are the key properties of 4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide?
4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 349.63 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 68680732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).