(1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane

C5H9BrFIO — CID 146406650

IUPAC(1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane
SMILESCOCC(F)C[C@@H](Br)I
InChIInChI=1S/C5H9BrFIO/c1-9-3-4(7)2-5(6)8/h4-5H,2-3H2,1H3/t4?,5-/m0/s1
InChIKeyPSWHGFKNMMDCPN-AKGZTFGVSA-N
MW310.93 g/mol
LogP2.52
Rot. Bonds4

About (1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane

(1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane (PubChem CID 146406650) has the molecular formula C5H9BrFIO and a molecular weight of 310.93 g/mol. Its IUPAC name is (1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane.

Molecular Properties

Compound Name(1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane
PubChem CID146406650
Molecular FormulaC5H9BrFIO
Molecular Weight310.93 g/mol
Exact Mass309.89
IUPAC Name(1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane
SMILESCOCC(F)C[C@@H](Br)I
InChIInChI=1S/C5H9BrFIO/c1-9-3-4(7)2-5(6)8/h4-5H,2-3H2,1H3/t4?,5-/m0/s1
InChIKeyPSWHGFKNMMDCPN-AKGZTFGVSA-N
XLogP2.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.93
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane?
The IUPAC name of (1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane (CID 146406650) is (1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane.
What is the SMILES notation for (1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane?
The canonical SMILES for (1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane is COCC(F)C[C@@H](Br)I.
What is the InChIKey of (1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane?
The InChIKey is PSWHGFKNMMDCPN-AKGZTFGVSA-N. The full InChI is InChI=1S/C5H9BrFIO/c1-9-3-4(7)2-5(6)8/h4-5H,2-3H2,1H3/t4?,5-/m0/s1.
What are the key properties of (1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane?
(1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane has a molecular weight of 310.93 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-bromo-3-fluoro-1-iodo-4-methoxybutane is sourced from PubChem (CID 146406650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).