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

C17H18Cl2F2 — CID 107477280

IUPAC1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane
SMILESFc1cc(Cl)c(C(Cl)C23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C17H18Cl2F2/c18-13-5-15(21)14(20)4-12(13)16(19)17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11,16H,1-3,6-8H2
InChIKeyXSPRIRBNZYLNHP-UHFFFAOYSA-N
MW331.23 g/mol
LogP6.11
Rot. Bonds2

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

1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane (PubChem CID 107477280) has the molecular formula C17H18Cl2F2 and a molecular weight of 331.23 g/mol. Its IUPAC name is 1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane.

Molecular Properties

Compound Name1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane
PubChem CID107477280
Molecular FormulaC17H18Cl2F2
Molecular Weight331.23 g/mol
Exact Mass330.08
IUPAC Name1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane
SMILESFc1cc(Cl)c(C(Cl)C23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C17H18Cl2F2/c18-13-5-15(21)14(20)4-12(13)16(19)17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11,16H,1-3,6-8H2
InChIKeyXSPRIRBNZYLNHP-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.23
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane?
The IUPAC name of 1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane (CID 107477280) is 1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane.
What is the SMILES notation for 1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane?
The canonical SMILES for 1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane is Fc1cc(Cl)c(C(Cl)C23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane?
The InChIKey is XSPRIRBNZYLNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F2/c18-13-5-15(21)14(20)4-12(13)16(19)17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11,16H,1-3,6-8H2.
What are the key properties of 1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane?
1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane has a molecular weight of 331.23 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2-chloro-4,5-difluorophenyl)methyl]adamantane is sourced from PubChem (CID 107477280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).