1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene

C9H6F5I — CID 129042574

IUPAC1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene
SMILESCc1c(C(F)(F)F)cccc1C(F)(F)I
InChIInChI=1S/C9H6F5I/c1-5-6(8(10,11)12)3-2-4-7(5)9(13,14)15/h2-4H,1H3
InChIKeyGJHBPLRIEGLNCT-UHFFFAOYSA-N
MW336.04 g/mol
LogP4.50
Rot. Bonds1

About 1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene

1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene (PubChem CID 129042574) has the molecular formula C9H6F5I and a molecular weight of 336.04 g/mol. Its IUPAC name is 1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene
PubChem CID129042574
Molecular FormulaC9H6F5I
Molecular Weight336.04 g/mol
Exact Mass335.94
IUPAC Name1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene
SMILESCc1c(C(F)(F)F)cccc1C(F)(F)I
InChIInChI=1S/C9H6F5I/c1-5-6(8(10,11)12)3-2-4-7(5)9(13,14)15/h2-4H,1H3
InChIKeyGJHBPLRIEGLNCT-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.04
LogP ≤ 54.50
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

1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene
CID 134620901
ethane;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;toluene
CID 143604043
1-(fluoromethyl)-2-methyl-3-(trifluoromethyl)benzene
CID 129042451
[2-methyl-3-(trifluoromethyl)phenyl]hydrazine;hydrochloride
CID 84820116
2-methyl-1-[(E)-prop-1-enyl]-3-(trifluoromethyl)benzene
CID 176961443
1-fluoro-2-methyl-3-[2-(trifluoromethyl)phenyl]benzene
CID 134626767
2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid
CID 54402075
N-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]methanamine
CID 155749063
N-methyl-3-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169474051
1,2-dimethyl-3-(trifluoromethyl)benzene;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane
CID 165397677
2-[2-methyl-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 19704221
(1R)-2,2-dimethyl-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-amine
CID 170896581

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene (CID 129042574) is 1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene is Cc1c(C(F)(F)F)cccc1C(F)(F)I.
What is the InChIKey of 1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene?
The InChIKey is GJHBPLRIEGLNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5I/c1-5-6(8(10,11)12)3-2-4-7(5)9(13,14)15/h2-4H,1H3.
What are the key properties of 1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene?
1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene has a molecular weight of 336.04 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(iodo)methyl]-2-methyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 129042574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).