1-[chloro-(4-fluorophenyl)methyl]adamantane

C17H20ClF — CID 63428604

IUPAC1-[chloro-(4-fluorophenyl)methyl]adamantane
SMILESFc1ccc(C(Cl)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H20ClF/c18-16(14-1-3-15(19)4-2-14)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,16H,5-10H2
InChIKeyOYYPASCAPZGPPS-UHFFFAOYSA-N
MW278.80 g/mol
LogP5.32
Rot. Bonds2

About 1-[chloro-(4-fluorophenyl)methyl]adamantane

1-[chloro-(4-fluorophenyl)methyl]adamantane (PubChem CID 63428604) has the molecular formula C17H20ClF and a molecular weight of 278.80 g/mol. Its IUPAC name is 1-[chloro-(4-fluorophenyl)methyl]adamantane.

Molecular Properties

Compound Name1-[chloro-(4-fluorophenyl)methyl]adamantane
PubChem CID63428604
Molecular FormulaC17H20ClF
Molecular Weight278.80 g/mol
Exact Mass278.12
IUPAC Name1-[chloro-(4-fluorophenyl)methyl]adamantane
SMILESFc1ccc(C(Cl)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H20ClF/c18-16(14-1-3-15(19)4-2-14)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,16H,5-10H2
InChIKeyOYYPASCAPZGPPS-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.80
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(4-fluorophenyl)methyl]adamantane?
The IUPAC name of 1-[chloro-(4-fluorophenyl)methyl]adamantane (CID 63428604) is 1-[chloro-(4-fluorophenyl)methyl]adamantane.
What is the SMILES notation for 1-[chloro-(4-fluorophenyl)methyl]adamantane?
The canonical SMILES for 1-[chloro-(4-fluorophenyl)methyl]adamantane is Fc1ccc(C(Cl)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[chloro-(4-fluorophenyl)methyl]adamantane?
The InChIKey is OYYPASCAPZGPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF/c18-16(14-1-3-15(19)4-2-14)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,16H,5-10H2.
What are the key properties of 1-[chloro-(4-fluorophenyl)methyl]adamantane?
1-[chloro-(4-fluorophenyl)methyl]adamantane has a molecular weight of 278.80 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(4-fluorophenyl)methyl]adamantane is sourced from PubChem (CID 63428604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).