1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene

C16H16F3I — CID 174465530

IUPAC1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene
SMILESCC(C)c1ccc(I)cc1.FC(F)(F)c1ccccc1
InChIInChI=1S/C9H11I.C7H5F3/c1-7(2)8-3-5-9(10)6-4-8;8-7(9,10)6-4-2-1-3-5-6/h3-7H,1-2H3;1-5H
InChIKeyZSCMGKCZVNQYCN-UHFFFAOYSA-N
MW392.20 g/mol
LogP6.12
Rot. Bonds1

About 1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene

1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene (PubChem CID 174465530) has the molecular formula C16H16F3I and a molecular weight of 392.20 g/mol. Its IUPAC name is 1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene.

Molecular Properties

Compound Name1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene
PubChem CID174465530
Molecular FormulaC16H16F3I
Molecular Weight392.20 g/mol
Exact Mass392.02
IUPAC Name1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene
SMILESCC(C)c1ccc(I)cc1.FC(F)(F)c1ccccc1
InChIInChI=1S/C9H11I.C7H5F3/c1-7(2)8-3-5-9(10)6-4-8;8-7(9,10)6-4-2-1-3-5-6/h3-7H,1-2H3;1-5H
InChIKeyZSCMGKCZVNQYCN-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.20
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 175486194
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2-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene
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benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
1-(2-methyl-2-phenylpropyl)-4-propan-2-ylbenzene
CID 57304715
chlorobenzene;trifluoromethylbenzene
CID 159341337
N-[1-(4-iodophenyl)ethyl]-2-(trifluoromethyl)aniline
CID 43758444
N-[1-(4-iodophenyl)ethyl]-2-methyl-2-phenylpropan-1-amine
CID 63451569
(4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate
CID 162329267

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene?
The IUPAC name of 1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene (CID 174465530) is 1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene.
What is the SMILES notation for 1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene?
The canonical SMILES for 1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene is CC(C)c1ccc(I)cc1.FC(F)(F)c1ccccc1.
What is the InChIKey of 1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene?
The InChIKey is ZSCMGKCZVNQYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11I.C7H5F3/c1-7(2)8-3-5-9(10)6-4-8;8-7(9,10)6-4-2-1-3-5-6/h3-7H,1-2H3;1-5H.
What are the key properties of 1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene?
1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene has a molecular weight of 392.20 g/mol, XLogP of 6.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-propan-2-ylbenzene;trifluoromethylbenzene is sourced from PubChem (CID 174465530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).