1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene

C14H10Br2ClFO — CID 107745218

IUPAC1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene
SMILESFc1ccc(COc2c(Br)cc(CCl)cc2Br)cc1
InChIInChI=1S/C14H10Br2ClFO/c15-12-5-10(7-17)6-13(16)14(12)19-8-9-1-3-11(18)4-2-9/h1-6H,7-8H2
InChIKeyPHQODVSEIXPSAX-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.67
Rot. Bonds4

About 1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene

1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene (PubChem CID 107745218) has the molecular formula C14H10Br2ClFO and a molecular weight of 408.49 g/mol. Its IUPAC name is 1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene
PubChem CID107745218
Molecular FormulaC14H10Br2ClFO
Molecular Weight408.49 g/mol
Exact Mass405.88
IUPAC Name1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene
SMILESFc1ccc(COc2c(Br)cc(CCl)cc2Br)cc1
InChIInChI=1S/C14H10Br2ClFO/c15-12-5-10(7-17)6-13(16)14(12)19-8-9-1-3-11(18)4-2-9/h1-6H,7-8H2
InChIKeyPHQODVSEIXPSAX-UHFFFAOYSA-N
XLogP5.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.67
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

5-(chloromethyl)-1,3-difluoro-2-[(4-fluorophenyl)methoxy]benzene
CID 79888109
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]phenol
CID 107745437
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 107745376
1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
CID 107745450
1,3-dibromo-2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745268
1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745416
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 43622745
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene
CID 43622701
1,2,4,5-tetrafluoro-3-[(4-fluorophenyl)methoxy]benzene
CID 112769771
1-(chloromethyl)-4-[(4-fluorophenyl)methoxy]benzene
CID 22280023
1,3-dibromo-5-(bromomethyl)-2-[(4-bromophenyl)methoxy]benzene
CID 107745706
2-bromo-1-[2-bromo-4-(chloromethyl)phenoxy]-4-fluorobenzene
CID 114062604

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene?
The IUPAC name of 1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene (CID 107745218) is 1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene.
What is the SMILES notation for 1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene?
The canonical SMILES for 1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene is Fc1ccc(COc2c(Br)cc(CCl)cc2Br)cc1.
What is the InChIKey of 1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene?
The InChIKey is PHQODVSEIXPSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClFO/c15-12-5-10(7-17)6-13(16)14(12)19-8-9-1-3-11(18)4-2-9/h1-6H,7-8H2.
What are the key properties of 1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene?
1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene has a molecular weight of 408.49 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene is sourced from PubChem (CID 107745218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).