1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene

C16H14F3I — CID 144855908

IUPAC1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene
SMILESCc1ccc(C(I)(c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3I/c1-11-3-7-13(8-4-11)15(20,16(17,18)19)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyDQIAKHCWPNMGEE-UHFFFAOYSA-N
MW390.19 g/mol
LogP5.54
Rot. Bonds2

About 1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene

1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene (PubChem CID 144855908) has the molecular formula C16H14F3I and a molecular weight of 390.19 g/mol. Its IUPAC name is 1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene
PubChem CID144855908
Molecular FormulaC16H14F3I
Molecular Weight390.19 g/mol
Exact Mass390.01
IUPAC Name1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene
SMILESCc1ccc(C(I)(c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3I/c1-11-3-7-13(8-4-11)15(20,16(17,18)19)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyDQIAKHCWPNMGEE-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.19
LogP ≤ 55.54
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 1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]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

1-[difluoro-(4-methylphenyl)methyl]-4-methylbenzene
CID 14938913
1-[dichloro(fluoro)methyl]-4-methylbenzene
CID 70232782
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene
CID 157463661
N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide
CID 162548179
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
[difluoro-(4-methylphenyl)methyl]thallium
CID 153168176
ethane;2,2,2-trifluoro-1-(4-methylphenyl)ethane-1,1-diamine
CID 143325756
1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-methylbenzene
CID 143291553
1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)butan-2-yl]benzene
CID 154521718
1-(1,1-difluoro-2,2-dimethylpropyl)-4-methylbenzene
CID 22261761
1-fluoro-1-(4-methylphenyl)ethanethiol
CID 145074057

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene?
The IUPAC name of 1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene (CID 144855908) is 1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene.
What is the SMILES notation for 1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene?
The canonical SMILES for 1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene is Cc1ccc(C(I)(c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene?
The InChIKey is DQIAKHCWPNMGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3I/c1-11-3-7-13(8-4-11)15(20,16(17,18)19)14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of 1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene?
1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene has a molecular weight of 390.19 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene is sourced from PubChem (CID 144855908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).