1-bromo-3-(3-fluoro-4-iodobutyl)benzene

C10H11BrFI — CID 57435882

IUPAC1-bromo-3-(3-fluoro-4-iodobutyl)benzene
SMILESFC(CI)CCc1cccc(Br)c1
InChIInChI=1S/C10H11BrFI/c11-9-3-1-2-8(6-9)4-5-10(12)7-13/h1-3,6,10H,4-5,7H2
InChIKeyIBSZFFFETRPDEY-UHFFFAOYSA-N
MW357.00 g/mol
LogP4.15
Rot. Bonds4

About 1-bromo-3-(3-fluoro-4-iodobutyl)benzene

1-bromo-3-(3-fluoro-4-iodobutyl)benzene (PubChem CID 57435882) has the molecular formula C10H11BrFI and a molecular weight of 357.00 g/mol. Its IUPAC name is 1-bromo-3-(3-fluoro-4-iodobutyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3-fluoro-4-iodobutyl)benzene
PubChem CID57435882
Molecular FormulaC10H11BrFI
Molecular Weight357.00 g/mol
Exact Mass355.91
IUPAC Name1-bromo-3-(3-fluoro-4-iodobutyl)benzene
SMILESFC(CI)CCc1cccc(Br)c1
InChIInChI=1S/C10H11BrFI/c11-9-3-1-2-8(6-9)4-5-10(12)7-13/h1-3,6,10H,4-5,7H2
InChIKeyIBSZFFFETRPDEY-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.00
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(3-fluorobutyl)benzene
CID 84694256
4-(3-bromophenyl)-2-fluorobutanoic acid
CID 84729589
4-(3-bromophenyl)-2-(difluoromethyl)butan-1-amine
CID 84730321
(2S)-4-(3-bromophenyl)butan-2-amine
CID 93264333
1-bromo-3-(3-bromo-2-fluoropropyl)benzene
CID 122239684
2-(3-bromophenyl)ethanol
CID 2734090
1-bromo-3-(6-phenylhexyl)benzene
CID 145197049
1-bromo-3-(2-chloro-4-phenylbutyl)benzene
CID 55222563
1-bromo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
CID 172602830
N-[(3-bromophenyl)methyl]-1-[4-(difluoromethyl)phenyl]methanamine
CID 115523883
1-bromo-3-(5,5-dimethoxypentyl)benzene
CID 22946784
1-bromo-3-(3,3-dimethylbutyl)benzene
CID 58974913

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-fluoro-4-iodobutyl)benzene?
The IUPAC name of 1-bromo-3-(3-fluoro-4-iodobutyl)benzene (CID 57435882) is 1-bromo-3-(3-fluoro-4-iodobutyl)benzene.
What is the SMILES notation for 1-bromo-3-(3-fluoro-4-iodobutyl)benzene?
The canonical SMILES for 1-bromo-3-(3-fluoro-4-iodobutyl)benzene is FC(CI)CCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(3-fluoro-4-iodobutyl)benzene?
The InChIKey is IBSZFFFETRPDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFI/c11-9-3-1-2-8(6-9)4-5-10(12)7-13/h1-3,6,10H,4-5,7H2.
What are the key properties of 1-bromo-3-(3-fluoro-4-iodobutyl)benzene?
1-bromo-3-(3-fluoro-4-iodobutyl)benzene has a molecular weight of 357.00 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-fluoro-4-iodobutyl)benzene is sourced from PubChem (CID 57435882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).