1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene

C44H51F6IO6 — CID 167659034

IUPAC1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene
SMILESCOCc1ccc(C(F)(F)F)cc1.COCc1ccc(C)cc1.COCc1ccc(I)cc1.COCc1ccc(OC)cc1.COCc1cccc(C(F)(F)F)c1
InChIInChI=1S/2C9H9F3O.C9H12O2.C9H12O.C8H9IO/c1-13-6-7-2-4-8(5-3-7)9(10,11)12;1-13-6-7-3-2-4-8(5-7)9(10,11)12;1-10-7-8-3-5-9(11-2)6-4-8;1-8-3-5-9(6-4-8)7-10-2;1-10-6-7-2-4-8(9)5-3-7/h2*2-5H,6H2,1H3;3-6H,7H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3
InChIKeyJRUXXOKXEXTKCL-UHFFFAOYSA-N
MW916.78 g/mol
LogP12.12
Rot. Bonds11

About 1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene

1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene (PubChem CID 167659034) has the molecular formula C44H51F6IO6 and a molecular weight of 916.78 g/mol. Its IUPAC name is 1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene
PubChem CID167659034
Molecular FormulaC44H51F6IO6
Molecular Weight916.78 g/mol
Exact Mass916.26
IUPAC Name1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene
SMILESCOCc1ccc(C(F)(F)F)cc1.COCc1ccc(C)cc1.COCc1ccc(I)cc1.COCc1ccc(OC)cc1.COCc1cccc(C(F)(F)F)c1
InChIInChI=1S/2C9H9F3O.C9H12O2.C9H12O.C8H9IO/c1-13-6-7-2-4-8(5-3-7)9(10,11)12;1-13-6-7-3-2-4-8(5-7)9(10,11)12;1-10-7-8-3-5-9(11-2)6-4-8;1-8-3-5-9(6-4-8)7-10-2;1-10-6-7-2-4-8(9)5-3-7/h2*2-5H,6H2,1H3;3-6H,7H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3
InChIKeyJRUXXOKXEXTKCL-UHFFFAOYSA-N
XLogP12.12
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.78
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene with MolForge

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Related Compounds

1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
2-methoxy-4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788028
2-[3-(methoxymethyl)phenyl]-2-methylpropan-1-ol
CID 117284756
N-[[3-(trifluoromethyl)phenyl]methoxy]methanamine
CID 22356645
1-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 62607876
[4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 143507699
2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19550338
2-fluoro-4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 102132722
(2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 30982638
ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 143095246
2-[3-(methoxymethyl)phenoxy]-5-(trifluoromethyl)aniline
CID 63986344

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene (CID 167659034) is 1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene is COCc1ccc(C(F)(F)F)cc1.COCc1ccc(C)cc1.COCc1ccc(I)cc1.COCc1ccc(OC)cc1.COCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene?
The InChIKey is JRUXXOKXEXTKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9F3O.C9H12O2.C9H12O.C8H9IO/c1-13-6-7-2-4-8(5-3-7)9(10,11)12;1-13-6-7-3-2-4-8(5-7)9(10,11)12;1-10-7-8-3-5-9(11-2)6-4-8;1-8-3-5-9(6-4-8)7-10-2;1-10-6-7-2-4-8(9)5-3-7/h2*2-5H,6H2,1H3;3-6H,7H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3.
What are the key properties of 1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene?
1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene has a molecular weight of 916.78 g/mol, XLogP of 12.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 167659034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).