2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane

C14H21F3 — CID 150536545

IUPAC2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane
SMILESCC1C2CC3CC(C2)CC1(C(C)C(F)(F)F)C3
InChIInChI=1S/C14H21F3/c1-8-12-4-10-3-11(5-12)7-13(8,6-10)9(2)14(15,16)17/h8-12H,3-7H2,1-2H3
InChIKeyIEYQGDBIOQCXPV-UHFFFAOYSA-N
MW246.32 g/mol
LogP4.65
Rot. Bonds1

About 2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane

2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane (PubChem CID 150536545) has the molecular formula C14H21F3 and a molecular weight of 246.32 g/mol. Its IUPAC name is 2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane.

Molecular Properties

Compound Name2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane
PubChem CID150536545
Molecular FormulaC14H21F3
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane
SMILESCC1C2CC3CC(C2)CC1(C(C)C(F)(F)F)C3
InChIInChI=1S/C14H21F3/c1-8-12-4-10-3-11(5-12)7-13(8,6-10)9(2)14(15,16)17/h8-12H,3-7H2,1-2H3
InChIKeyIEYQGDBIOQCXPV-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane?
The IUPAC name of 2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane (CID 150536545) is 2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane.
What is the SMILES notation for 2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane?
The canonical SMILES for 2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane is CC1C2CC3CC(C2)CC1(C(C)C(F)(F)F)C3.
What is the InChIKey of 2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane?
The InChIKey is IEYQGDBIOQCXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3/c1-8-12-4-10-3-11(5-12)7-13(8,6-10)9(2)14(15,16)17/h8-12H,3-7H2,1-2H3.
What are the key properties of 2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane?
2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane has a molecular weight of 246.32 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1,1,1-trifluoropropan-2-yl)adamantane is sourced from PubChem (CID 150536545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).