1-(3,3-dimethylbutan-2-yl)-4-iodobenzene

C12H17I — CID 176738844

IUPAC1-(3,3-dimethylbutan-2-yl)-4-iodobenzene
SMILESCC(c1ccc(I)cc1)C(C)(C)C
InChIInChI=1S/C12H17I/c1-9(12(2,3)4)10-5-7-11(13)8-6-10/h5-9H,1-4H3
InChIKeyYPYMSGWNGSGWBC-UHFFFAOYSA-N
MW288.17 g/mol
LogP4.44
Rot. Bonds1

About 1-(3,3-dimethylbutan-2-yl)-4-iodobenzene

1-(3,3-dimethylbutan-2-yl)-4-iodobenzene (PubChem CID 176738844) has the molecular formula C12H17I and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-4-iodobenzene.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-4-iodobenzene
PubChem CID176738844
Molecular FormulaC12H17I
Molecular Weight288.17 g/mol
Exact Mass288.04
IUPAC Name1-(3,3-dimethylbutan-2-yl)-4-iodobenzene
SMILESCC(c1ccc(I)cc1)C(C)(C)C
InChIInChI=1S/C12H17I/c1-9(12(2,3)4)10-5-7-11(13)8-6-10/h5-9H,1-4H3
InChIKeyYPYMSGWNGSGWBC-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene
CID 58051727
1-(3,3-dimethylbutan-2-yl)-4-ethylbenzene
CID 59048816
1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 134170918
1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene
CID 11489581
(1R)-1-(4-iodophenyl)ethanamine
CID 15930770
1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene
CID 59819110
2-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 154534897
5-(3,3-dimethylbutan-2-yl)-2-methylpyridine
CID 59623693
2-(4-iodophenyl)propan-1-ol
CID 118041609
(2S)-2-(4-iodophenyl)propanenitrile
CID 135394754
2-(3,3-dimethylbutan-2-yl)-5-iodopyrimidine
CID 176739164
5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium
CID 58051714

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-4-iodobenzene?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-4-iodobenzene (CID 176738844) is 1-(3,3-dimethylbutan-2-yl)-4-iodobenzene.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-4-iodobenzene?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-4-iodobenzene is CC(c1ccc(I)cc1)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-4-iodobenzene?
The InChIKey is YPYMSGWNGSGWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17I/c1-9(12(2,3)4)10-5-7-11(13)8-6-10/h5-9H,1-4H3.
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-4-iodobenzene?
1-(3,3-dimethylbutan-2-yl)-4-iodobenzene has a molecular weight of 288.17 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-4-iodobenzene is sourced from PubChem (CID 176738844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).