N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide

C15H12BrF2NO — CID 114313059

IUPACN-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide
SMILESO=C(NCc1cccc(CBr)c1)c1c(F)cccc1F
InChIInChI=1S/C15H12BrF2NO/c16-8-10-3-1-4-11(7-10)9-19-15(20)14-12(17)5-2-6-13(14)18/h1-7H,8-9H2,(H,19,20)
InChIKeyMNECMSLQNRAAFX-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.79
Rot. Bonds4

About N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide

N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide (PubChem CID 114313059) has the molecular formula C15H12BrF2NO and a molecular weight of 340.17 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide
PubChem CID114313059
Molecular FormulaC15H12BrF2NO
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide
SMILESO=C(NCc1cccc(CBr)c1)c1c(F)cccc1F
InChIInChI=1S/C15H12BrF2NO/c16-8-10-3-1-4-11(7-10)9-19-15(20)14-12(17)5-2-6-13(14)18/h1-7H,8-9H2,(H,19,20)
InChIKeyMNECMSLQNRAAFX-UHFFFAOYSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(bromomethyl)phenyl]methyl]-3,5-difluorobenzamide
CID 114313062
N-[[3-(bromomethyl)phenyl]methyl]-2-fluoro-4-hydroxybenzamide
CID 107677678
N-[[3-(bromomethyl)phenyl]methyl]-2-(2,3-difluorophenyl)acetamide
CID 114313198
N-[(3-bromophenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104917207
N-[[3-(bromomethyl)phenyl]methyl]-2-chloro-4-fluorobenzamide
CID 114312951
N-[[3-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 114312955
2-chloro-N-[(3-chlorophenyl)methyl]-6-fluorobenzamide
CID 2679700
N-[(3-chlorophenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104916625
2,6-difluoro-N-[[3-(methanesulfonamido)phenyl]methyl]benzamide
CID 32535953
2,6-difluoro-N-[(4-methylphenyl)methyl]benzamide
CID 8781288
N-[(4-aminophenyl)methyl]-2,6-difluorobenzamide
CID 60893159
2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 3658873

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide (CID 114313059) is N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide is O=C(NCc1cccc(CBr)c1)c1c(F)cccc1F.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide?
The InChIKey is MNECMSLQNRAAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO/c16-8-10-3-1-4-11(7-10)9-19-15(20)14-12(17)5-2-6-13(14)18/h1-7H,8-9H2,(H,19,20).
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide?
N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide has a molecular weight of 340.17 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide is sourced from PubChem (CID 114313059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).