N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide

C16H15BrFNO2 — CID 107233727

IUPACN-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(CBr)cc2)cc1F
InChIInChI=1S/C16H15BrFNO2/c1-21-15-7-6-13(8-14(15)18)16(20)19-10-12-4-2-11(9-17)3-5-12/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyDOPBRXAFEPXKSH-UHFFFAOYSA-N
MW352.20 g/mol
LogP3.66
Rot. Bonds5

About N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide

N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide (PubChem CID 107233727) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
PubChem CID107233727
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(CBr)cc2)cc1F
InChIInChI=1S/C16H15BrFNO2/c1-21-15-7-6-13(8-14(15)18)16(20)19-10-12-4-2-11(9-17)3-5-12/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyDOPBRXAFEPXKSH-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
CID 62920214
3-fluoro-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110761105
4-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779968
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
CID 87008194
N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 107233716
3-fluoro-4-methoxy-N-[(3-methylphenyl)methyl]benzamide
CID 38293920
4-ethoxy-3-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
CID 110762214
N-(4-bromobutyl)-3-fluoro-4-methoxybenzamide
CID 106845988
3-fluoro-4-methoxy-N-(2-oxopropyl)benzamide
CID 64997274
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 27514924
N-[(3,4-difluorophenyl)methyl]-3,4-dimethoxybenzamide
CID 110781026
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide (CID 107233727) is N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(=O)NCc2ccc(CBr)cc2)cc1F.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide?
The InChIKey is DOPBRXAFEPXKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-21-15-7-6-13(8-14(15)18)16(20)19-10-12-4-2-11(9-17)3-5-12/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide?
N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide has a molecular weight of 352.20 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 107233727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).