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'}

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Related Compounds

1-butan-2-yl-4-(4-ethylphenyl)-2,3-difluorobenzene
CID 123653432
2-fluoro-4-(3-fluoro-4-propan-2-ylphenyl)-1-propan-2-ylbenzene
CID 58823318
2,4-di(propan-2-yl)-1-(4-propan-2-ylphenyl)benzene
CID 22103899
2-fluoro-1,3-dimethyl-4-(4-propan-2-ylphenyl)benzene
CID 58689096
(1S)-1-(3-fluoro-4-propan-2-ylphenyl)ethanol
CID 171600588
1-[2-chloro-4-(2,3,4-trifluorophenyl)phenyl]-N-methylethanamine
CID 82781900
4-(difluoromethyl)-2-fluoro-1-propan-2-ylbenzene
CID 139295380
(6S)-4-[2,3-difluoro-4-(4-propan-2-ylphenyl)phenyl]-6-methylcyclohexa-2,4-dien-1-ol
CID 174103012
4-[2-(4-aminophenyl)-3-propan-2-yl-6-(4-propan-2-ylphenyl)phenyl]aniline
CID 67928645
2,3-difluoro-4-[4-(5-methylhexan-2-yl)phenyl]phenol
CID 144843976
1-[2-chloro-4-(2,3-difluoro-4-methylphenyl)phenyl]ethanamine
CID 107514162
5-fluoro-2-(4-propan-2-ylphenyl)phenol
CID 83131035

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).