1,4-bis(4-iodobutyl)benzene

C14H20I2 — CID 11775071

IUPAC1,4-bis(4-iodobutyl)benzene
SMILESICCCCc1ccc(CCCCI)cc1
InChIInChI=1S/C14H20I2/c15-11-3-1-5-13-7-9-14(10-8-13)6-2-4-12-16/h7-10H,1-6,11-12H2
InChIKeyGDYYYZOSUHKDFE-UHFFFAOYSA-N
MW442.12 g/mol
LogP5.20
Rot. Bonds8

About 1,4-bis(4-iodobutyl)benzene

1,4-bis(4-iodobutyl)benzene (PubChem CID 11775071) has the molecular formula C14H20I2 and a molecular weight of 442.12 g/mol. Its IUPAC name is 1,4-bis(4-iodobutyl)benzene.

Molecular Properties

Compound Name1,4-bis(4-iodobutyl)benzene
PubChem CID11775071
Molecular FormulaC14H20I2
Molecular Weight442.12 g/mol
Exact Mass441.97
IUPAC Name1,4-bis(4-iodobutyl)benzene
SMILESICCCCc1ccc(CCCCI)cc1
InChIInChI=1S/C14H20I2/c15-11-3-1-5-13-7-9-14(10-8-13)6-2-4-12-16/h7-10H,1-6,11-12H2
InChIKeyGDYYYZOSUHKDFE-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.12
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(3-iodopropyl)benzene
CID 71377455
4-(6-iodohexyl)phenol
CID 23455799
7-iodoheptylbenzene
CID 14529673
1-(iodomethyl)-4-(3-iodopropyl)benzene
CID 133059698
4-(4-iodobutyl)benzoic acid
CID 86118519
1-(3-iodopropyl)-4-methylbenzene
CID 18402542
4-(4-iodobutyl)-1,2-dimethoxybenzene
CID 86035361
3-(4-iodobutyl)phenol
CID 174588102
methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate
CID 129385998
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
4-phenylbutylbenzene
CID 141301927
4-[11-(4-hydroxyphenyl)undecyl]phenol
CID 23191182

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-iodobutyl)benzene?
The IUPAC name of 1,4-bis(4-iodobutyl)benzene (CID 11775071) is 1,4-bis(4-iodobutyl)benzene.
What is the SMILES notation for 1,4-bis(4-iodobutyl)benzene?
The canonical SMILES for 1,4-bis(4-iodobutyl)benzene is ICCCCc1ccc(CCCCI)cc1.
What is the InChIKey of 1,4-bis(4-iodobutyl)benzene?
The InChIKey is GDYYYZOSUHKDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20I2/c15-11-3-1-5-13-7-9-14(10-8-13)6-2-4-12-16/h7-10H,1-6,11-12H2.
What are the key properties of 1,4-bis(4-iodobutyl)benzene?
1,4-bis(4-iodobutyl)benzene has a molecular weight of 442.12 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-iodobutyl)benzene is sourced from PubChem (CID 11775071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).