2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene

C17H17F2I — CID 149496310

IUPAC2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(-c2ccc([C@H](C)I)cc2)c(F)c1F
InChIInChI=1S/C17H17F2I/c1-10(2)14-8-9-15(17(19)16(14)18)13-6-4-12(5-7-13)11(3)20/h4-11H,1-3H3/t11-/m0/s1
InChIKeyZGCFPAFOMHRLGH-NSHDSACASA-N
MW386.22 g/mol
LogP6.25
Rot. Bonds3

About 2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene

2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene (PubChem CID 149496310) has the molecular formula C17H17F2I and a molecular weight of 386.22 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene
PubChem CID149496310
Molecular FormulaC17H17F2I
Molecular Weight386.22 g/mol
Exact Mass386.03
IUPAC Name2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(-c2ccc([C@H](C)I)cc2)c(F)c1F
InChIInChI=1S/C17H17F2I/c1-10(2)14-8-9-15(17(19)16(14)18)13-6-4-12(5-7-13)11(3)20/h4-11H,1-3H3/t11-/m0/s1
InChIKeyZGCFPAFOMHRLGH-NSHDSACASA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.22
LogP ≤ 56.25
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'}

Analyze 2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene (CID 149496310) is 2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene is CC(C)c1ccc(-c2ccc([C@H](C)I)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene?
The InChIKey is ZGCFPAFOMHRLGH-NSHDSACASA-N. The full InChI is InChI=1S/C17H17F2I/c1-10(2)14-8-9-15(17(19)16(14)18)13-6-4-12(5-7-13)11(3)20/h4-11H,1-3H3/t11-/m0/s1.
What are the key properties of 2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene?
2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene has a molecular weight of 386.22 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[(1S)-1-iodoethyl]phenyl]-4-propan-2-ylbenzene is sourced from PubChem (CID 149496310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).