2-(2,2-difluoro-1-adamantyl)acetic acid

C12H16F2O2 — CID 4001388

IUPAC2-(2,2-difluoro-1-adamantyl)acetic acid
SMILESO=C(O)CC12CC3CC(CC(C3)C1(F)F)C2
InChIInChI=1S/C12H16F2O2/c13-12(14)9-2-7-1-8(3-9)5-11(12,4-7)6-10(15)16/h7-9H,1-6H2,(H,15,16)
InChIKeySKZRJNWKIKYNTM-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.92
Rot. Bonds2

About 2-(2,2-difluoro-1-adamantyl)acetic acid

2-(2,2-difluoro-1-adamantyl)acetic acid (PubChem CID 4001388) has the molecular formula C12H16F2O2 and a molecular weight of 230.25 g/mol. Its IUPAC name is 2-(2,2-difluoro-1-adamantyl)acetic acid.

Molecular Properties

Compound Name2-(2,2-difluoro-1-adamantyl)acetic acid
PubChem CID4001388
Molecular FormulaC12H16F2O2
Molecular Weight230.25 g/mol
Exact Mass230.11
IUPAC Name2-(2,2-difluoro-1-adamantyl)acetic acid
SMILESO=C(O)CC12CC3CC(CC(C3)C1(F)F)C2
InChIInChI=1S/C12H16F2O2/c13-12(14)9-2-7-1-8(3-9)5-11(12,4-7)6-10(15)16/h7-9H,1-6H2,(H,15,16)
InChIKeySKZRJNWKIKYNTM-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1-adamantyl)acetic acid?
The IUPAC name of 2-(2,2-difluoro-1-adamantyl)acetic acid (CID 4001388) is 2-(2,2-difluoro-1-adamantyl)acetic acid.
What is the SMILES notation for 2-(2,2-difluoro-1-adamantyl)acetic acid?
The canonical SMILES for 2-(2,2-difluoro-1-adamantyl)acetic acid is O=C(O)CC12CC3CC(CC(C3)C1(F)F)C2.
What is the InChIKey of 2-(2,2-difluoro-1-adamantyl)acetic acid?
The InChIKey is SKZRJNWKIKYNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O2/c13-12(14)9-2-7-1-8(3-9)5-11(12,4-7)6-10(15)16/h7-9H,1-6H2,(H,15,16).
What are the key properties of 2-(2,2-difluoro-1-adamantyl)acetic acid?
2-(2,2-difluoro-1-adamantyl)acetic acid has a molecular weight of 230.25 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1-adamantyl)acetic acid is sourced from PubChem (CID 4001388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).