(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene

C11H14ClIO — CID 114772524

IUPAC(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene
SMILESCC(CCl)(CI)OCc1ccccc1
InChIInChI=1S/C11H14ClIO/c1-11(8-12,9-13)14-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyFKZLQUQTHBFARD-UHFFFAOYSA-N
MW324.59 g/mol
LogP3.64
Rot. Bonds5

About (1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene

(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene (PubChem CID 114772524) has the molecular formula C11H14ClIO and a molecular weight of 324.59 g/mol. Its IUPAC name is (1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene.

Molecular Properties

Compound Name(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene
PubChem CID114772524
Molecular FormulaC11H14ClIO
Molecular Weight324.59 g/mol
Exact Mass323.98
IUPAC Name(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene
SMILESCC(CCl)(CI)OCc1ccccc1
InChIInChI=1S/C11H14ClIO/c1-11(8-12,9-13)14-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyFKZLQUQTHBFARD-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.59
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methylheptan-4-yloxymethylbenzene
CID 20782055
(2-methyl-2-phenylmethoxypropyl)benzene
CID 86203864
(3-bromo-2,3-dimethylbutan-2-yl)oxymethylbenzene
CID 13234795
2,3-dimethyl-3-phenylmethoxybutan-2-ol
CID 14223230
N-methyl-2-phenylmethoxypropan-2-amine
CID 144538471
(1,1-difluoro-2,2-dimethylpropoxy)methylbenzene
CID 58044547
(3R)-4-hydroxy-3-methyl-3-phenylmethoxybutanal
CID 71388640
N-ethyl-2-methyl-2-phenylmethoxybutan-1-amine
CID 62353232
2-methyl-2-phenylmethoxypent-4-en-1-ol
CID 14683661
2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene
CID 158923607
trifluoro(2-phenylmethoxypropan-2-yl)boranuide
CID 153353035

Frequently Asked Questions

What is the IUPAC name of (1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene?
The IUPAC name of (1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene (CID 114772524) is (1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene.
What is the SMILES notation for (1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene?
The canonical SMILES for (1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene is CC(CCl)(CI)OCc1ccccc1.
What is the InChIKey of (1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene?
The InChIKey is FKZLQUQTHBFARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClIO/c1-11(8-12,9-13)14-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of (1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene?
(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene has a molecular weight of 324.59 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene is sourced from PubChem (CID 114772524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).