1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane

C14H21F3 — CID 21269484

IUPAC1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane
SMILESCC(C)(C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21F3/c1-12(2,14(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,3-8H2,1-2H3
InChIKeyLHMKPENYUJQVDR-UHFFFAOYSA-N
MW246.32 g/mol
LogP4.79
Rot. Bonds1

About 1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane

1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane (PubChem CID 21269484) has the molecular formula C14H21F3 and a molecular weight of 246.32 g/mol. Its IUPAC name is 1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane.

Molecular Properties

Compound Name1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane
PubChem CID21269484
Molecular FormulaC14H21F3
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane
SMILESCC(C)(C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21F3/c1-12(2,14(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,3-8H2,1-2H3
InChIKeyLHMKPENYUJQVDR-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane?
The IUPAC name of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane (CID 21269484) is 1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane.
What is the SMILES notation for 1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane?
The canonical SMILES for 1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane is CC(C)(C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane?
The InChIKey is LHMKPENYUJQVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3/c1-12(2,14(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane?
1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane has a molecular weight of 246.32 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1-trifluoro-2-methylpropan-2-yl)adamantane is sourced from PubChem (CID 21269484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).