1-[chloro-(2,4-difluorophenyl)methyl]adamantane

C17H19ClF2 — CID 63434052

IUPAC1-[chloro-(2,4-difluorophenyl)methyl]adamantane
SMILESFc1ccc(C(Cl)C23CC4CC(CC(C4)C2)C3)c(F)c1
InChIInChI=1S/C17H19ClF2/c18-16(14-2-1-13(19)6-15(14)20)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12,16H,3-5,7-9H2
InChIKeyBINLRVPHQVSRAO-UHFFFAOYSA-N
MW296.79 g/mol
LogP5.46
Rot. Bonds2

About 1-[chloro-(2,4-difluorophenyl)methyl]adamantane

1-[chloro-(2,4-difluorophenyl)methyl]adamantane (PubChem CID 63434052) has the molecular formula C17H19ClF2 and a molecular weight of 296.79 g/mol. Its IUPAC name is 1-[chloro-(2,4-difluorophenyl)methyl]adamantane.

Molecular Properties

Compound Name1-[chloro-(2,4-difluorophenyl)methyl]adamantane
PubChem CID63434052
Molecular FormulaC17H19ClF2
Molecular Weight296.79 g/mol
Exact Mass296.11
IUPAC Name1-[chloro-(2,4-difluorophenyl)methyl]adamantane
SMILESFc1ccc(C(Cl)C23CC4CC(CC(C4)C2)C3)c(F)c1
InChIInChI=1S/C17H19ClF2/c18-16(14-2-1-13(19)6-15(14)20)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12,16H,3-5,7-9H2
InChIKeyBINLRVPHQVSRAO-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.79
LogP ≤ 55.46
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

1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane
CID 107477280
1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane
CID 79724465
1-[chloro-(4-fluorophenyl)methyl]adamantane
CID 63428604
1-adamantyl-(2,5-difluorophenyl)methanol
CID 63410694
1-[chloro-(2,4-dimethylphenyl)methyl]adamantane
CID 63430019
1-adamantyl-(4-fluoro-2-methylphenyl)methanamine
CID 63416233
1-[chloro-(2,4-difluorophenyl)methyl]-2,4-difluorobenzene
CID 61086405
3-[1-adamantyl(chloro)methyl]-2,5-dibromothiophene
CID 63436665
1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane
CID 63434953
N-[(1R)-1-(1-adamantyl)ethyl]-2,4-difluorobenzamide
CID 7689217
1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane
CID 79987420
2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide
CID 9221124

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2,4-difluorophenyl)methyl]adamantane?
The IUPAC name of 1-[chloro-(2,4-difluorophenyl)methyl]adamantane (CID 63434052) is 1-[chloro-(2,4-difluorophenyl)methyl]adamantane.
What is the SMILES notation for 1-[chloro-(2,4-difluorophenyl)methyl]adamantane?
The canonical SMILES for 1-[chloro-(2,4-difluorophenyl)methyl]adamantane is Fc1ccc(C(Cl)C23CC4CC(CC(C4)C2)C3)c(F)c1.
What is the InChIKey of 1-[chloro-(2,4-difluorophenyl)methyl]adamantane?
The InChIKey is BINLRVPHQVSRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2/c18-16(14-2-1-13(19)6-15(14)20)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12,16H,3-5,7-9H2.
What are the key properties of 1-[chloro-(2,4-difluorophenyl)methyl]adamantane?
1-[chloro-(2,4-difluorophenyl)methyl]adamantane has a molecular weight of 296.79 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2,4-difluorophenyl)methyl]adamantane is sourced from PubChem (CID 63434052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).