1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane

C18H21Cl2F — CID 63518312

IUPAC1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane
SMILESFc1cccc(Cl)c1CC(Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21Cl2F/c19-15-2-1-3-16(21)14(15)7-17(20)18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,11-13,17H,4-10H2
InChIKeyKPKWKWKTNYBICL-UHFFFAOYSA-N
MW327.27 g/mol
LogP5.85
Rot. Bonds3

About 1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane

1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane (PubChem CID 63518312) has the molecular formula C18H21Cl2F and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane.

Molecular Properties

Compound Name1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane
PubChem CID63518312
Molecular FormulaC18H21Cl2F
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane
SMILESFc1cccc(Cl)c1CC(Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21Cl2F/c19-15-2-1-3-16(21)14(15)7-17(20)18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,11-13,17H,4-10H2
InChIKeyKPKWKWKTNYBICL-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.27
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 7929622
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
2-(2-chloro-6-fluorophenyl)-1-(2,2-dimethylcyclopropyl)ethanamine
CID 107001824
3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 66059359
2-(2-chloro-6-fluorophenyl)-1-cyclopropylethanamine
CID 61078474
1-[2-(2-chloro-6-fluorophenyl)-1-hydroxyethyl]cyclopentan-1-ol
CID 103448325
(2S)-2-amino-3-(2-chloro-6-fluorophenyl)propan-1-ol
CID 28804612
1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 22193877
4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane
CID 63016065
1-chloro-2-(2-chloro-3-cyclohexylpropyl)-3-fluorobenzene
CID 63517970
1-chloro-2-[2-chloro-2-(2-methylcyclopentyl)ethyl]-3-fluorobenzene
CID 107183519
3-chloro-2-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]thiophene
CID 80530346

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane?
The IUPAC name of 1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane (CID 63518312) is 1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane.
What is the SMILES notation for 1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane?
The canonical SMILES for 1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane is Fc1cccc(Cl)c1CC(Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane?
The InChIKey is KPKWKWKTNYBICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2F/c19-15-2-1-3-16(21)14(15)7-17(20)18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,11-13,17H,4-10H2.
What are the key properties of 1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane?
1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane has a molecular weight of 327.27 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]adamantane is sourced from PubChem (CID 63518312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).