1-(difluoromethyl)adamantane

C11H16F2 — CID 164674939

IUPAC1-(difluoromethyl)adamantane
SMILESFC(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16F2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10H,1-6H2
InChIKeyBRSPBKFSYDNLTI-UHFFFAOYSA-N
MW186.24 g/mol
LogP3.47
Rot. Bonds1

About 1-(difluoromethyl)adamantane

1-(difluoromethyl)adamantane (PubChem CID 164674939) has the molecular formula C11H16F2 and a molecular weight of 186.24 g/mol. Its IUPAC name is 1-(difluoromethyl)adamantane.

Molecular Properties

Compound Name1-(difluoromethyl)adamantane
PubChem CID164674939
Molecular FormulaC11H16F2
Molecular Weight186.24 g/mol
Exact Mass186.12
IUPAC Name1-(difluoromethyl)adamantane
SMILESFC(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16F2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10H,1-6H2
InChIKeyBRSPBKFSYDNLTI-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)adamantane?
The IUPAC name of 1-(difluoromethyl)adamantane (CID 164674939) is 1-(difluoromethyl)adamantane.
What is the SMILES notation for 1-(difluoromethyl)adamantane?
The canonical SMILES for 1-(difluoromethyl)adamantane is FC(F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(difluoromethyl)adamantane?
The InChIKey is BRSPBKFSYDNLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10H,1-6H2.
What are the key properties of 1-(difluoromethyl)adamantane?
1-(difluoromethyl)adamantane has a molecular weight of 186.24 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)adamantane is sourced from PubChem (CID 164674939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).