2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene

C10H8F5I — CID 89493278

IUPAC2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene
SMILESCC(F)(F)c1cc(C(F)(F)F)ccc1CI
InChIInChI=1S/C10H8F5I/c1-9(11,12)8-4-7(10(13,14)15)3-2-6(8)5-16/h2-4H,5H2,1H3
InChIKeyBAURPEDKJMRGFM-UHFFFAOYSA-N
MW350.07 g/mol
LogP4.75
Rot. Bonds2

About 2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene

2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene (PubChem CID 89493278) has the molecular formula C10H8F5I and a molecular weight of 350.07 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene
PubChem CID89493278
Molecular FormulaC10H8F5I
Molecular Weight350.07 g/mol
Exact Mass349.96
IUPAC Name2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene
SMILESCC(F)(F)c1cc(C(F)(F)F)ccc1CI
InChIInChI=1S/C10H8F5I/c1-9(11,12)8-4-7(10(13,14)15)3-2-6(8)5-16/h2-4H,5H2,1H3
InChIKeyBAURPEDKJMRGFM-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.07
LogP ≤ 54.75
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-fluoro-2-(iodomethyl)-4-(trifluoromethyl)benzene
CID 162566787
1-(ethoxymethyl)-2,4-bis(trifluoromethyl)benzene
CID 90702752
[1-[5-(1,1-difluoroethyl)-2-ethylphenyl]-1-fluoroethyl]phosphane
CID 162549759
1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene
CID 145078321
1-(3-bromoprop-2-enyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 175235216
4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene
CID 168747742
1,2-dimethyl-4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)benzene
CID 143655992
4-tert-butyl-2-(1,1-difluoroethyl)-1-fluorobenzene
CID 147910906
1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene
CID 130220201
[2,4-bis(trifluoromethyl)phenyl]methanesulfonyl chloride
CID 87086409
1-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpropan-2-amine
CID 117112045
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene (CID 89493278) is 2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene is CC(F)(F)c1cc(C(F)(F)F)ccc1CI.
What is the InChIKey of 2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene?
The InChIKey is BAURPEDKJMRGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5I/c1-9(11,12)8-4-7(10(13,14)15)3-2-6(8)5-16/h2-4H,5H2,1H3.
What are the key properties of 2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene?
2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene has a molecular weight of 350.07 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-1-(iodomethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 89493278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).