3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide

C13H14BrFN2O — CID 104954975

IUPAC3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
SMILESO=C(NCC1=CCNCC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2O/c14-11-7-10(1-2-12(11)15)13(18)17-8-9-3-5-16-6-4-9/h1-3,7,16H,4-6,8H2,(H,17,18)
InChIKeyLAYHWXMBRHCINV-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.24
Rot. Bonds3

About 3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide

3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide (PubChem CID 104954975) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
PubChem CID104954975
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
SMILESO=C(NCC1=CCNCC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2O/c14-11-7-10(1-2-12(11)15)13(18)17-8-9-3-5-16-6-4-9/h1-3,7,16H,4-6,8H2,(H,17,18)
InChIKeyLAYHWXMBRHCINV-UHFFFAOYSA-N
XLogP2.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
CID 107672292
3-chloro-4-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
CID 104954986
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1H-indazole-6-carboxamide
CID 114693720
2,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
CID 114693780
3-bromo-4-fluoro-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 103706824
N-[(2-aminophenyl)methyl]-3-bromo-4-fluorobenzamide
CID 107948816
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-fluorobenzamide
CID 103707226
3-bromo-4-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 113244666
5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721640
3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 113244827
3-bromo-4-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 120943825
3-bromo-4-fluoro-N-(1H-imidazol-5-ylmethyl)benzamide
CID 103725236

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide (CID 104954975) is 3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide is O=C(NCC1=CCNCC1)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide?
The InChIKey is LAYHWXMBRHCINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c14-11-7-10(1-2-12(11)15)13(18)17-8-9-3-5-16-6-4-9/h1-3,7,16H,4-6,8H2,(H,17,18).
What are the key properties of 3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide?
3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide has a molecular weight of 313.17 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 104954975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).