3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid

C14H16F6O2 — CID 2729448

IUPAC3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(C(F)(F)C(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C14H16F6O2/c15-9(14(18,19)20)13(16,17)12-4-7-1-8(5-12)3-11(2-7,6-12)10(21)22/h7-9H,1-6H2,(H,21,22)
InChIKeyGLJDZZQQPFAEPQ-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.19
Rot. Bonds3

About 3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid

3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid (PubChem CID 2729448) has the molecular formula C14H16F6O2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid
PubChem CID2729448
Molecular FormulaC14H16F6O2
Molecular Weight330.27 g/mol
Exact Mass330.11
IUPAC Name3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(C(F)(F)C(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C14H16F6O2/c15-9(14(18,19)20)13(16,17)12-4-7-1-8(5-12)3-11(2-7,6-12)10(21)22/h7-9H,1-6H2,(H,21,22)
InChIKeyGLJDZZQQPFAEPQ-UHFFFAOYSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid (CID 2729448) is 3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)CC(C(F)(F)C(F)C(F)(F)F)(C3)C2.
What is the InChIKey of 3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid?
The InChIKey is GLJDZZQQPFAEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O2/c15-9(14(18,19)20)13(16,17)12-4-7-1-8(5-12)3-11(2-7,6-12)10(21)22/h7-9H,1-6H2,(H,21,22).
What are the key properties of 3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid?
3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid has a molecular weight of 330.27 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 2729448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).