1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene

C14H11Cl2FO — CID 129087275

IUPAC1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene
SMILES[18F]c1ccc(Cl)c(COCc2ccccc2)c1Cl
InChIInChI=1S/C14H11Cl2FO/c15-12-6-7-13(17)14(16)11(12)9-18-8-10-4-2-1-3-5-10/h1-7H,8-9H2/i17-1
InChIKeyXGILOALXBSJYLD-SJPDSGJFSA-N
MW284.15 g/mol
LogP4.85
Rot. Bonds4

About 1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene

1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene (PubChem CID 129087275) has the molecular formula C14H11Cl2FO and a molecular weight of 284.15 g/mol. Its IUPAC name is 1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene
PubChem CID129087275
Molecular FormulaC14H11Cl2FO
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene
SMILES[18F]c1ccc(Cl)c(COCc2ccccc2)c1Cl
InChIInChI=1S/C14H11Cl2FO/c15-12-6-7-13(17)14(16)11(12)9-18-8-10-4-2-1-3-5-10/h1-7H,8-9H2/i17-1
InChIKeyXGILOALXBSJYLD-SJPDSGJFSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Ether, bis(2,6-dichlorobenzyl)
CID 52735
Bis(p-chlorobenzyl) ether
CID 41869
2-((2-((6-Bromohexyl)oxy)ethoxy)methyl)-1,3-dichlorobenzene
CID 66844903
1,3-Dichloro-2-(methoxymethyl)benzene
CID 118490
(2,4-Dichlorophenyl)methyl acetate
CID 225826
1,1'-Biphenyl, 2-chloro-4'-(methoxymethyl)-
CID 3066107
1,1'-Biphenyl, 2-chloro-4'-(ethoxymethyl)-
CID 3066108
1,1'-Biphenyl, 4'-(butoxymethyl)-2-chloro-
CID 3066109
Ethanol, 2-((2,6-dichlorophenyl)methoxy)-
CID 13341669
2,4-Dichloro-1-(((2,4-dichlorophenyl)methoxy)methyl)benzene
CID 7021468
2-(2,6-Dichlorophenyl)oxirane
CID 11206265
2,3-Bis(2-chlorophenyl)oxirane
CID 300919

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene?
The IUPAC name of 1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene (CID 129087275) is 1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene.
What is the SMILES notation for 1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene?
The canonical SMILES for 1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene is [18F]c1ccc(Cl)c(COCc2ccccc2)c1Cl.
What is the InChIKey of 1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene?
The InChIKey is XGILOALXBSJYLD-SJPDSGJFSA-N. The full InChI is InChI=1S/C14H11Cl2FO/c15-12-6-7-13(17)14(16)11(12)9-18-8-10-4-2-1-3-5-10/h1-7H,8-9H2/i17-1.
What are the key properties of 1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene?
1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene has a molecular weight of 284.15 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-4-(18F)fluoro-2-(phenylmethoxymethyl)benzene is sourced from PubChem (CID 129087275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).