2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene

C15H13BrClFO2 — CID 102616583

IUPAC2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene
SMILESCOc1cc(CBr)ccc1OCc1cc(F)ccc1Cl
InChIInChI=1S/C15H13BrClFO2/c1-19-15-6-10(8-16)2-5-14(15)20-9-11-7-12(18)3-4-13(11)17/h2-7H,8-9H2,1H3
InChIKeySGTLSBRUKHIRDC-UHFFFAOYSA-N
MW359.62 g/mol
LogP4.96
Rot. Bonds5

About 2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene

2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene (PubChem CID 102616583) has the molecular formula C15H13BrClFO2 and a molecular weight of 359.62 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene.

Molecular Properties

Compound Name2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene
PubChem CID102616583
Molecular FormulaC15H13BrClFO2
Molecular Weight359.62 g/mol
Exact Mass357.98
IUPAC Name2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene
SMILESCOc1cc(CBr)ccc1OCc1cc(F)ccc1Cl
InChIInChI=1S/C15H13BrClFO2/c1-19-15-6-10(8-16)2-5-14(15)20-9-11-7-12(18)3-4-13(11)17/h2-7H,8-9H2,1H3
InChIKeySGTLSBRUKHIRDC-UHFFFAOYSA-N
XLogP4.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.62
LogP ≤ 54.96
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

[3-[(2-chloro-5-fluorophenyl)methoxy]-4-methoxyphenyl]methanamine
CID 102615150
2-[[5-(bromomethyl)-2-methoxyphenoxy]methyl]-4-chloro-1-fluorobenzene
CID 103047043
(1S)-1-[4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxyphenyl]ethanol
CID 102616497
4-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide
CID 102616116
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-chloro-4-fluorobenzene
CID 102616579
1-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-chloro-4-fluorobenzene
CID 107691509
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-4-chloro-1-methoxybenzene
CID 107691893
[3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]phenyl]methanamine
CID 102615201
2-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107906244
(1R)-1-[2-[(2-chloro-5-fluorophenyl)methoxy]-5-fluorophenyl]ethanol
CID 102616518
4-(bromomethyl)-1-[(4-bromophenyl)methoxy]-2-methoxybenzene
CID 43141748
2-[3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanamine
CID 102619496

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene?
The IUPAC name of 2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene (CID 102616583) is 2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene.
What is the SMILES notation for 2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene?
The canonical SMILES for 2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene is COc1cc(CBr)ccc1OCc1cc(F)ccc1Cl.
What is the InChIKey of 2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene?
The InChIKey is SGTLSBRUKHIRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFO2/c1-19-15-6-10(8-16)2-5-14(15)20-9-11-7-12(18)3-4-13(11)17/h2-7H,8-9H2,1H3.
What are the key properties of 2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene?
2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene has a molecular weight of 359.62 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-1-chloro-4-fluorobenzene is sourced from PubChem (CID 102616583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).