1-(1,1-difluoroethyl)adamantane

C12H18F2 — CID 14713238

IUPAC1-(1,1-difluoroethyl)adamantane
SMILESCC(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F2/c1-11(13,14)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
InChIKeyQKXMFQWQKOLQNO-UHFFFAOYSA-N
MW200.27 g/mol
LogP3.86
Rot. Bonds1

About 1-(1,1-difluoroethyl)adamantane

1-(1,1-difluoroethyl)adamantane (PubChem CID 14713238) has the molecular formula C12H18F2 and a molecular weight of 200.27 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)adamantane.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)adamantane
PubChem CID14713238
Molecular FormulaC12H18F2
Molecular Weight200.27 g/mol
Exact Mass200.14
IUPAC Name1-(1,1-difluoroethyl)adamantane
SMILESCC(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F2/c1-11(13,14)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
InChIKeyQKXMFQWQKOLQNO-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)adamantane?
The IUPAC name of 1-(1,1-difluoroethyl)adamantane (CID 14713238) is 1-(1,1-difluoroethyl)adamantane.
What is the SMILES notation for 1-(1,1-difluoroethyl)adamantane?
The canonical SMILES for 1-(1,1-difluoroethyl)adamantane is CC(F)(F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1,1-difluoroethyl)adamantane?
The InChIKey is QKXMFQWQKOLQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2/c1-11(13,14)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3.
What are the key properties of 1-(1,1-difluoroethyl)adamantane?
1-(1,1-difluoroethyl)adamantane has a molecular weight of 200.27 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)adamantane is sourced from PubChem (CID 14713238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).