1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane

C18H21ClF2 — CID 79724465

IUPAC1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane
SMILESCc1cc(C(Cl)C23CC4CC(CC(C4)C2)C3)c(F)cc1F
InChIInChI=1S/C18H21ClF2/c1-10-2-14(16(21)6-15(10)20)17(19)18-7-11-3-12(8-18)5-13(4-11)9-18/h2,6,11-13,17H,3-5,7-9H2,1H3
InChIKeyKEQKJZIATOICKJ-UHFFFAOYSA-N
MW310.81 g/mol
LogP5.77
Rot. Bonds2

About 1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane

1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane (PubChem CID 79724465) has the molecular formula C18H21ClF2 and a molecular weight of 310.81 g/mol. Its IUPAC name is 1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane.

Molecular Properties

Compound Name1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane
PubChem CID79724465
Molecular FormulaC18H21ClF2
Molecular Weight310.81 g/mol
Exact Mass310.13
IUPAC Name1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane
SMILESCc1cc(C(Cl)C23CC4CC(CC(C4)C2)C3)c(F)cc1F
InChIInChI=1S/C18H21ClF2/c1-10-2-14(16(21)6-15(10)20)17(19)18-7-11-3-12(8-18)5-13(4-11)9-18/h2,6,11-13,17H,3-5,7-9H2,1H3
InChIKeyKEQKJZIATOICKJ-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.81
LogP ≤ 55.77
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-adamantyl-(2,4-difluoro-5-methylphenyl)methanol
CID 79726331
1-[chloro-(2,4-difluorophenyl)methyl]adamantane
CID 63434052
1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane
CID 107477280
1-[chloro-(2,4-dimethylphenyl)methyl]adamantane
CID 63430019
1-[chloro-(1-phenylcyclopropyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79730806
1-[chloro-(2-methoxy-5-methylphenyl)methyl]adamantane
CID 63434953
2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-1,4-dioxane
CID 79730638
1-[chloro-(4-fluorophenyl)methyl]adamantane
CID 63428604
1-adamantyl-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106881477
1-adamantyl-(4-fluoro-2-methylphenyl)methanamine
CID 63416233
1-(1-chloro-3-cyclohexylpropyl)-2,4-difluoro-5-methylbenzene
CID 79730355
1-adamantyl-(2,5-difluorophenyl)methanol
CID 63410694

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane?
The IUPAC name of 1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane (CID 79724465) is 1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane.
What is the SMILES notation for 1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane?
The canonical SMILES for 1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane is Cc1cc(C(Cl)C23CC4CC(CC(C4)C2)C3)c(F)cc1F.
What is the InChIKey of 1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane?
The InChIKey is KEQKJZIATOICKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2/c1-10-2-14(16(21)6-15(10)20)17(19)18-7-11-3-12(8-18)5-13(4-11)9-18/h2,6,11-13,17H,3-5,7-9H2,1H3.
What are the key properties of 1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane?
1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane has a molecular weight of 310.81 g/mol, XLogP of 5.77, 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-difluoro-5-methylphenyl)methyl]adamantane is sourced from PubChem (CID 79724465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).