2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride

C12H17ClF3NO2 — CID 43811014

IUPAC2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)C2CC3CC1CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C12H16F3NO2.ClH/c13-12(14,15)10-3-6-1-7(4-10)11(16,9(17)18)8(2-6)5-10;/h6-8H,1-5,16H2,(H,17,18);1H
InChIKeyOEAMVNGGCDYXJC-UHFFFAOYSA-N
MW299.72 g/mol
LogP2.58
Rot. Bonds1

About 2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride

2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride (PubChem CID 43811014) has the molecular formula C12H17ClF3NO2 and a molecular weight of 299.72 g/mol. Its IUPAC name is 2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride
PubChem CID43811014
Molecular FormulaC12H17ClF3NO2
Molecular Weight299.72 g/mol
Exact Mass299.09
IUPAC Name2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)C2CC3CC1CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C12H16F3NO2.ClH/c13-12(14,15)10-3-6-1-7(4-10)11(16,9(17)18)8(2-6)5-10;/h6-8H,1-5,16H2,(H,17,18);1H
InChIKeyOEAMVNGGCDYXJC-UHFFFAOYSA-N
XLogP2.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride?
The IUPAC name of 2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride (CID 43811014) is 2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride?
The canonical SMILES for 2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride is Cl.NC1(C(=O)O)C2CC3CC1CC(C(F)(F)F)(C3)C2.
What is the InChIKey of 2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride?
The InChIKey is OEAMVNGGCDYXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2.ClH/c13-12(14,15)10-3-6-1-7(4-10)11(16,9(17)18)8(2-6)5-10;/h6-8H,1-5,16H2,(H,17,18);1H.
What are the key properties of 2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride?
2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride has a molecular weight of 299.72 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 43811014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).