3,5,7-trifluoroadamantane-1-carboxylic acid

C11H13F3O2 — CID 12036142

IUPAC3,5,7-trifluoroadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3(F)CC(F)(CC(F)(C3)C1)C2
InChIInChI=1S/C11H13F3O2/c12-9-1-8(7(15)16)2-10(13,4-9)6-11(14,3-8)5-9/h1-6H2,(H,15,16)
InChIKeyQBRDOUHHJWRTHN-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.56
Rot. Bonds1

About 3,5,7-trifluoroadamantane-1-carboxylic acid

3,5,7-trifluoroadamantane-1-carboxylic acid (PubChem CID 12036142) has the molecular formula C11H13F3O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 3,5,7-trifluoroadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3,5,7-trifluoroadamantane-1-carboxylic acid
PubChem CID12036142
Molecular FormulaC11H13F3O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name3,5,7-trifluoroadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3(F)CC(F)(CC(F)(C3)C1)C2
InChIInChI=1S/C11H13F3O2/c12-9-1-8(7(15)16)2-10(13,4-9)6-11(14,3-8)5-9/h1-6H2,(H,15,16)
InChIKeyQBRDOUHHJWRTHN-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-Adamantanecarboxylic acid
CID 13235
1-Adamantaneacetic acid
CID 123221
3-Fluoroadamantane-1-carboxylic acid
CID 13431
3-Ethyladamantane-1-carboxylic acid
CID 2736354
3,5,7-Trimethyladamantane-1-carboxylic acid
CID 2802268
Tricyclo(3.3.1.13,7)dec-1,3-diyldi(acetic acid)
CID 86624
3,5-Dimethyladamantane-1-carboxylic acid
CID 2736224
3-Methyladamantane-1-carboxylic acid
CID 286125
3-(1-Adamantyl)propanoic acid
CID 713494
3-(1,1,2,3,3,3-Hexafluoropropyl)adamantane-1-carboxylic acid
CID 2729448
(3-Ethyl-1-adamantyl)acetic acid
CID 3855143
2-(3,5,7-Trimethyladamantan-1-yl)acetic acid
CID 4231833

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trifluoroadamantane-1-carboxylic acid?
The IUPAC name of 3,5,7-trifluoroadamantane-1-carboxylic acid (CID 12036142) is 3,5,7-trifluoroadamantane-1-carboxylic acid.
What is the SMILES notation for 3,5,7-trifluoroadamantane-1-carboxylic acid?
The canonical SMILES for 3,5,7-trifluoroadamantane-1-carboxylic acid is O=C(O)C12CC3(F)CC(F)(CC(F)(C3)C1)C2.
What is the InChIKey of 3,5,7-trifluoroadamantane-1-carboxylic acid?
The InChIKey is QBRDOUHHJWRTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2/c12-9-1-8(7(15)16)2-10(13,4-9)6-11(14,3-8)5-9/h1-6H2,(H,15,16).
What are the key properties of 3,5,7-trifluoroadamantane-1-carboxylic acid?
3,5,7-trifluoroadamantane-1-carboxylic acid has a molecular weight of 234.22 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trifluoroadamantane-1-carboxylic acid is sourced from PubChem (CID 12036142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).