1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene

C16H14BrClF2O — CID 104661943

IUPAC1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene
SMILESCCCOc1ccc(C(Cl)c2ccc(F)cc2F)cc1Br
InChIInChI=1S/C16H14BrClF2O/c1-2-7-21-15-6-3-10(8-13(15)17)16(18)12-5-4-11(19)9-14(12)20/h3-6,8-9,16H,2,7H2,1H3
InChIKeyYMRGMQNBMNJNLR-UHFFFAOYSA-N
MW375.64 g/mol
LogP5.84
Rot. Bonds5

About 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene

1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene (PubChem CID 104661943) has the molecular formula C16H14BrClF2O and a molecular weight of 375.64 g/mol. Its IUPAC name is 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene
PubChem CID104661943
Molecular FormulaC16H14BrClF2O
Molecular Weight375.64 g/mol
Exact Mass373.99
IUPAC Name1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene
SMILESCCCOc1ccc(C(Cl)c2ccc(F)cc2F)cc1Br
InChIInChI=1S/C16H14BrClF2O/c1-2-7-21-15-6-3-10(8-13(15)17)16(18)12-5-4-11(19)9-14(12)20/h3-6,8-9,16H,2,7H2,1H3
InChIKeyYMRGMQNBMNJNLR-UHFFFAOYSA-N
XLogP5.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
CID 104662002
2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene
CID 104662005
(3-bromo-4-propoxyphenyl)-(4-fluorophenyl)methanol
CID 104661170
2-bromo-4-[chloro-(4-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661595
(3-bromo-4-ethoxyphenyl)-(2,4-difluorophenyl)methanamine
CID 104657273
2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983638
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898
2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene
CID 104662049
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
2-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-1-propoxybenzene
CID 107992219
2-bromo-4-[chloro-(2-fluoro-5-methylphenyl)methyl]-1-ethoxybenzene
CID 104661476
2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene
CID 104661972

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene?
The IUPAC name of 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene (CID 104661943) is 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene is CCCOc1ccc(C(Cl)c2ccc(F)cc2F)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene?
The InChIKey is YMRGMQNBMNJNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClF2O/c1-2-7-21-15-6-3-10(8-13(15)17)16(18)12-5-4-11(19)9-14(12)20/h3-6,8-9,16H,2,7H2,1H3.
What are the key properties of 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene?
1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene has a molecular weight of 375.64 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene is sourced from PubChem (CID 104661943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).