1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene

C14H10Cl3I — CID 98100495

IUPAC1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene
SMILESClc1cccc([C@@H](c2ccc(I)cc2)C(Cl)Cl)c1
InChIInChI=1S/C14H10Cl3I/c15-11-3-1-2-10(8-11)13(14(16)17)9-4-6-12(18)7-5-9/h1-8,13-14H/t13-/m1/s1
InChIKeyAGDVNCQNAITBNZ-CYBMUJFWSA-N
MW411.50 g/mol
LogP5.88
Rot. Bonds3

About 1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene

1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene (PubChem CID 98100495) has the molecular formula C14H10Cl3I and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene
PubChem CID98100495
Molecular FormulaC14H10Cl3I
Molecular Weight411.50 g/mol
Exact Mass409.89
IUPAC Name1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene
SMILESClc1cccc([C@@H](c2ccc(I)cc2)C(Cl)Cl)c1
InChIInChI=1S/C14H10Cl3I/c15-11-3-1-2-10(8-11)13(14(16)17)9-4-6-12(18)7-5-9/h1-8,13-14H/t13-/m1/s1
InChIKeyAGDVNCQNAITBNZ-CYBMUJFWSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.88
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

(3-chlorophenyl)-(4-iodophenyl)methanol
CID 114982492
N-[(3-chlorophenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 115812106
(3-chlorophenyl)methanediol
CID 20679602
(3-chlorophenyl)-(2,6-dichlorophenyl)methanol
CID 63894270
(2R)-2-(3-chlorophenyl)-2-hydroxyacetaldehyde
CID 140582980
(3-chlorophenyl)-fluoromethanol
CID 70239224
1-(3-chlorophenyl)-N-[1-(4-iodophenyl)ethyl]propan-2-amine
CID 43783490
[4-(aminomethyl)phenyl]-(3-chlorophenyl)methanol
CID 82026496
(5-chloro-2-iodophenyl)-(3-chlorophenyl)methanamine
CID 114030061
(4-chloro-2-fluorophenyl)-(4-iodophenyl)methanol
CID 115827844
1-chloro-3-[chloro-(4-methoxyphenyl)methyl]benzene
CID 61081166
1-chloro-2-[chloro-(3-chlorophenyl)methyl]benzene
CID 14417332

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene?
The IUPAC name of 1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene (CID 98100495) is 1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene.
What is the SMILES notation for 1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene?
The canonical SMILES for 1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene is Clc1cccc([C@@H](c2ccc(I)cc2)C(Cl)Cl)c1.
What is the InChIKey of 1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene?
The InChIKey is AGDVNCQNAITBNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H10Cl3I/c15-11-3-1-2-10(8-11)13(14(16)17)9-4-6-12(18)7-5-9/h1-8,13-14H/t13-/m1/s1.
What are the key properties of 1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene?
1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene has a molecular weight of 411.50 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(1R)-2,2-dichloro-1-(4-iodophenyl)ethyl]benzene is sourced from PubChem (CID 98100495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).