1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene

C10H11ClFI — CID 90207032

IUPAC1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene
SMILESC[C@H](CCI)c1cccc(Cl)c1F
InChIInChI=1S/C10H11ClFI/c1-7(5-6-13)8-3-2-4-9(11)10(8)12/h2-4,7H,5-6H2,1H3/t7-/m1/s1
InChIKeyPLWSGBMGGBKZFM-SSDOTTSWSA-N
MW312.55 g/mol
LogP4.41
Rot. Bonds3

About 1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene

1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene (PubChem CID 90207032) has the molecular formula C10H11ClFI and a molecular weight of 312.55 g/mol. Its IUPAC name is 1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene
PubChem CID90207032
Molecular FormulaC10H11ClFI
Molecular Weight312.55 g/mol
Exact Mass311.96
IUPAC Name1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene
SMILESC[C@H](CCI)c1cccc(Cl)c1F
InChIInChI=1S/C10H11ClFI/c1-7(5-6-13)8-3-2-4-9(11)10(8)12/h2-4,7H,5-6H2,1H3/t7-/m1/s1
InChIKeyPLWSGBMGGBKZFM-SSDOTTSWSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.55
LogP ≤ 54.41
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

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2-(3-chloro-2-fluorophenyl)-2-(2-methylpropylamino)ethanol
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1-(3-chloro-2-fluorophenyl)pentan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene?
The IUPAC name of 1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene (CID 90207032) is 1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene is C[C@H](CCI)c1cccc(Cl)c1F.
What is the InChIKey of 1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene?
The InChIKey is PLWSGBMGGBKZFM-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H11ClFI/c1-7(5-6-13)8-3-2-4-9(11)10(8)12/h2-4,7H,5-6H2,1H3/t7-/m1/s1.
What are the key properties of 1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene?
1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene has a molecular weight of 312.55 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene is sourced from PubChem (CID 90207032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).