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

C16H15BrFNO — CID 107233716

IUPACN-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCc2ccc(CBr)cc2)ccc1F
InChIInChI=1S/C16H15BrFNO/c1-11-8-14(6-7-15(11)18)16(20)19-10-13-4-2-12(9-17)3-5-13/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyBVCMHFAYTIINOE-UHFFFAOYSA-N
MW336.20 g/mol
LogP3.96
Rot. Bonds4

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

N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide (PubChem CID 107233716) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide
PubChem CID107233716
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCc2ccc(CBr)cc2)ccc1F
InChIInChI=1S/C16H15BrFNO/c1-11-8-14(6-7-15(11)18)16(20)19-10-13-4-2-12(9-17)3-5-13/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyBVCMHFAYTIINOE-UHFFFAOYSA-N
XLogP3.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 53.96
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-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
CID 107233727
4-amino-N-[(4-fluoro-3-methylphenyl)methyl]benzamide
CID 115161009
4-(bromomethyl)-N-[(2,5-difluorophenyl)methyl]benzamide
CID 102851692
4-bromo-3-fluoro-N-[(4-methylphenyl)methyl]benzamide
CID 47421954
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide
CID 107233714
N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide
CID 107233651
4-fluoro-3-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 63213507
N-[(4-fluorophenyl)methyl]-3-methyl-4-(methylamino)benzamide
CID 63210456
N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide
CID 107233577
5-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-fluorobenzamide
CID 107233860
4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 107233720

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide (CID 107233716) is N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)NCc2ccc(CBr)cc2)ccc1F.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide?
The InChIKey is BVCMHFAYTIINOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO/c1-11-8-14(6-7-15(11)18)16(20)19-10-13-4-2-12(9-17)3-5-13/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide?
N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide has a molecular weight of 336.20 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 107233716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).