1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane

C19H24ClF — CID 79995918

IUPAC1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane
SMILESFc1ccc(CC(Cl)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24ClF/c20-17(8-13-1-3-18(21)4-2-13)12-19-9-14-5-15(10-19)7-16(6-14)11-19/h1-4,14-17H,5-12H2
InChIKeyHBHWNCDGHZMYGT-UHFFFAOYSA-N
MW306.85 g/mol
LogP5.58
Rot. Bonds4

About 1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane

1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane (PubChem CID 79995918) has the molecular formula C19H24ClF and a molecular weight of 306.85 g/mol. Its IUPAC name is 1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane.

Molecular Properties

Compound Name1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane
PubChem CID79995918
Molecular FormulaC19H24ClF
Molecular Weight306.85 g/mol
Exact Mass306.16
IUPAC Name1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane
SMILESFc1ccc(CC(Cl)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24ClF/c20-17(8-13-1-3-18(21)4-2-13)12-19-9-14-5-15(10-19)7-16(6-14)11-19/h1-4,14-17H,5-12H2
InChIKeyHBHWNCDGHZMYGT-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.85
LogP ≤ 55.58
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-[2-chloro-3-(4-fluorophenyl)propyl]adamantane?
The IUPAC name of 1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane (CID 79995918) is 1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane.
What is the SMILES notation for 1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane?
The canonical SMILES for 1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane is Fc1ccc(CC(Cl)CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane?
The InChIKey is HBHWNCDGHZMYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF/c20-17(8-13-1-3-18(21)4-2-13)12-19-9-14-5-15(10-19)7-16(6-14)11-19/h1-4,14-17H,5-12H2.
What are the key properties of 1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane?
1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane has a molecular weight of 306.85 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-(4-fluorophenyl)propyl]adamantane is sourced from PubChem (CID 79995918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).