1-methyl-3-(trifluoromethyl)adamantane

C12H17F3 — CID 58085507

IUPAC1-methyl-3-(trifluoromethyl)adamantane
SMILESCC12CC3CC(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C12H17F3/c1-10-3-8-2-9(4-10)6-11(5-8,7-10)12(13,14)15/h8-9H,2-7H2,1H3
InChIKeyREUSBUKEAQMHMX-UHFFFAOYSA-N
MW218.26 g/mol
LogP4.16
Rot. Bonds

About 1-methyl-3-(trifluoromethyl)adamantane

1-methyl-3-(trifluoromethyl)adamantane (PubChem CID 58085507) has the molecular formula C12H17F3 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)adamantane.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)adamantane
PubChem CID58085507
Molecular FormulaC12H17F3
Molecular Weight218.26 g/mol
Exact Mass218.13
IUPAC Name1-methyl-3-(trifluoromethyl)adamantane
SMILESCC12CC3CC(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C12H17F3/c1-10-3-8-2-9(4-10)6-11(5-8,7-10)12(13,14)15/h8-9H,2-7H2,1H3
InChIKeyREUSBUKEAQMHMX-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)adamantane?
The IUPAC name of 1-methyl-3-(trifluoromethyl)adamantane (CID 58085507) is 1-methyl-3-(trifluoromethyl)adamantane.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)adamantane?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)adamantane is CC12CC3CC(C1)CC(C(F)(F)F)(C3)C2.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)adamantane?
The InChIKey is REUSBUKEAQMHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3/c1-10-3-8-2-9(4-10)6-11(5-8,7-10)12(13,14)15/h8-9H,2-7H2,1H3.
What are the key properties of 1-methyl-3-(trifluoromethyl)adamantane?
1-methyl-3-(trifluoromethyl)adamantane has a molecular weight of 218.26 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)adamantane is sourced from PubChem (CID 58085507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).