2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene

C18H20BrFO — CID 66042915

IUPAC2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1CC(CBr)Cc1cccc(F)c1
InChIInChI=1S/C18H20BrFO/c1-13-6-7-18(21-2)16(8-13)10-15(12-19)9-14-4-3-5-17(20)11-14/h3-8,11,15H,9-10,12H2,1-2H3
InChIKeyHEOFSAHTNMCRPB-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.94
Rot. Bonds6

About 2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene

2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene (PubChem CID 66042915) has the molecular formula C18H20BrFO and a molecular weight of 351.26 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene
PubChem CID66042915
Molecular FormulaC18H20BrFO
Molecular Weight351.26 g/mol
Exact Mass350.07
IUPAC Name2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1CC(CBr)Cc1cccc(F)c1
InChIInChI=1S/C18H20BrFO/c1-13-6-7-18(21-2)16(8-13)10-15(12-19)9-14-4-3-5-17(20)11-14/h3-8,11,15H,9-10,12H2,1-2H3
InChIKeyHEOFSAHTNMCRPB-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene
CID 66043726
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2-methoxybenzene
CID 66041110
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 66041066
4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene
CID 66041326
1-(3-fluorophenyl)-N-[(2-methoxy-5-methylphenyl)methyl]methanamine
CID 43423933
3-(3-fluorophenyl)-2-(2-methoxy-5-methylphenyl)propanoic acid
CID 82140408
1-(2-benzyl-3-bromopropyl)-3-fluorobenzene
CID 66047635
1-(3-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-2-methylpropan-2-ol
CID 114833348
2-(3-fluorophenyl)-1-(2-methoxy-5-methylphenyl)-N-methylethanamine
CID 43626286
4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
CID 66043530
4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene
CID 66041337
2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene
CID 63543671

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene?
The IUPAC name of 2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene (CID 66042915) is 2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene is COc1ccc(C)cc1CC(CBr)Cc1cccc(F)c1.
What is the InChIKey of 2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene?
The InChIKey is HEOFSAHTNMCRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFO/c1-13-6-7-18(21-2)16(8-13)10-15(12-19)9-14-4-3-5-17(20)11-14/h3-8,11,15H,9-10,12H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene?
2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene has a molecular weight of 351.26 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene is sourced from PubChem (CID 66042915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).