(4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene

C11H12F3I — CID 139678016

IUPAC(4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene
SMILESCC(I)(Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C11H12F3I/c1-10(15,8-11(12,13)14)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyRSNYGZYEKQTSLR-UHFFFAOYSA-N
MW328.11 g/mol
LogP4.38
Rot. Bonds3

About (4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene

(4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene (PubChem CID 139678016) has the molecular formula C11H12F3I and a molecular weight of 328.11 g/mol. Its IUPAC name is (4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene.

Molecular Properties

Compound Name(4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene
PubChem CID139678016
Molecular FormulaC11H12F3I
Molecular Weight328.11 g/mol
Exact Mass327.99
IUPAC Name(4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene
SMILESCC(I)(Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C11H12F3I/c1-10(15,8-11(12,13)14)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyRSNYGZYEKQTSLR-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 54.38
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 (4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

ethane;2,2,2-trifluoroethylbenzene
CID 142152613
(2-fluoro-2-methylpropyl)benzene
CID 14343442
(4,4-difluoro-2,2-dimethylpentyl)benzene
CID 155030658
[2,3-dimethyl-2-(2,2,2-trifluoroethyl)but-3-enyl]benzene
CID 166944677
2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride
CID 146469643
(5,5,5-trifluoro-2,2-dimethylpentyl)benzene
CID 70815571
azane;2,2,2-trifluoroethylbenzene;hydrochloride
CID 175467010
2,2-difluorobutylbenzene
CID 12695736
1-benzyl-4-(2,2,2-trifluoroethyl)benzene
CID 172715361
2,2-dimethylpropylbenzene;methanol
CID 157125736
3-fluoro-3-methyl-4-phenylbutan-1-amine
CID 83855362
4,4,4-trifluoro-2-phenylbutan-2-ol
CID 102471164

Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene?
The IUPAC name of (4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene (CID 139678016) is (4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene.
What is the SMILES notation for (4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene?
The canonical SMILES for (4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene is CC(I)(Cc1ccccc1)CC(F)(F)F.
What is the InChIKey of (4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene?
The InChIKey is RSNYGZYEKQTSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3I/c1-10(15,8-11(12,13)14)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of (4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene?
(4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene has a molecular weight of 328.11 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-2-iodo-2-methylbutyl)benzene is sourced from PubChem (CID 139678016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).