1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene

C11H11ClF3I — CID 138979218

IUPAC1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene
SMILESCC(Cl)(CI)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11ClF3I/c1-10(12,7-16)6-8-2-4-9(5-3-8)11(13,14)15/h2-5H,6-7H2,1H3
InChIKeyGCQLZAOMENJTBL-UHFFFAOYSA-N
MW362.56 g/mol
LogP4.68
Rot. Bonds3

About 1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene

1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene (PubChem CID 138979218) has the molecular formula C11H11ClF3I and a molecular weight of 362.56 g/mol. Its IUPAC name is 1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene
PubChem CID138979218
Molecular FormulaC11H11ClF3I
Molecular Weight362.56 g/mol
Exact Mass361.95
IUPAC Name1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene
SMILESCC(Cl)(CI)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11ClF3I/c1-10(12,7-16)6-8-2-4-9(5-3-8)11(13,14)15/h2-5H,6-7H2,1H3
InChIKeyGCQLZAOMENJTBL-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 54.68
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-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 14921472
1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene
CID 79447195
1-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 139245832
2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62740976
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 173297949
(2S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 146163800
1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 19095059
1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene
CID 146324258
1-(4-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 114833903
2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 65146410
2,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 83160551

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene (CID 138979218) is 1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene is CC(Cl)(CI)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene?
The InChIKey is GCQLZAOMENJTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3I/c1-10(12,7-16)6-8-2-4-9(5-3-8)11(13,14)15/h2-5H,6-7H2,1H3.
What are the key properties of 1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene?
1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene has a molecular weight of 362.56 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-iodo-2-methylpropyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 138979218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).