2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline

C16H17BrFNO — CID 107081022

IUPAC2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
SMILESCOc1ccc(CN(C)c2ccc(F)cc2CBr)cc1
InChIInChI=1S/C16H17BrFNO/c1-19(11-12-3-6-15(20-2)7-4-12)16-8-5-14(18)9-13(16)10-17/h3-9H,10-11H2,1-2H3
InChIKeyACSQIWFQFRWFPI-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.37
Rot. Bonds5

About 2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline

2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline (PubChem CID 107081022) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
PubChem CID107081022
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
SMILESCOc1ccc(CN(C)c2ccc(F)cc2CBr)cc1
InChIInChI=1S/C16H17BrFNO/c1-19(11-12-3-6-15(20-2)7-4-12)16-8-5-14(18)9-13(16)10-17/h3-9H,10-11H2,1-2H3
InChIKeyACSQIWFQFRWFPI-UHFFFAOYSA-N
XLogP4.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-4-fluoro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 63540837
4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline
CID 107081032
1-[3-fluoro-4-[(4-methoxyphenyl)methyl-methylamino]phenyl]ethanol
CID 61417600
2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline
CID 107082376
4-bromo-N-[(4-methoxyphenyl)methyl]-N,2-dimethylaniline
CID 22042659
2-(aminomethyl)-N-[(4-chlorophenyl)methyl]-4-fluoro-N-methylaniline
CID 61414753
2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile
CID 81299238
4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 62909906
2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 82956592
N-[(4-aminophenyl)methyl]-2,4-dimethoxy-N-methylaniline
CID 39371673
2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 107081024
4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyridin-2-amine
CID 139548865

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
The IUPAC name of 2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline (CID 107081022) is 2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline.
What is the SMILES notation for 2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
The canonical SMILES for 2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline is COc1ccc(CN(C)c2ccc(F)cc2CBr)cc1.
What is the InChIKey of 2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
The InChIKey is ACSQIWFQFRWFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-19(11-12-3-6-15(20-2)7-4-12)16-8-5-14(18)9-13(16)10-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline has a molecular weight of 338.22 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline is sourced from PubChem (CID 107081022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).