3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

C17H22ClF3N2O — CID 119706887

IUPAC3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCC(NC(=O)C1C2CCC(C2)C1N)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C17H21F3N2O.ClH/c1-9(10-4-6-13(7-5-10)17(18,19)20)22-16(23)14-11-2-3-12(8-11)15(14)21;/h4-7,9,11-12,14-15H,2-3,8,21H2,1H3,(H,22,23);1H
InChIKeyJQINWJQYYNKFPO-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.68
Rot. Bonds3

About 3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (PubChem CID 119706887) has the molecular formula C17H22ClF3N2O and a molecular weight of 362.82 g/mol. Its IUPAC name is 3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
PubChem CID119706887
Molecular FormulaC17H22ClF3N2O
Molecular Weight362.82 g/mol
Exact Mass362.14
IUPAC Name3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCC(NC(=O)C1C2CCC(C2)C1N)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C17H21F3N2O.ClH/c1-9(10-4-6-13(7-5-10)17(18,19)20)22-16(23)14-11-2-3-12(8-11)15(14)21;/h4-7,9,11-12,14-15H,2-3,8,21H2,1H3,(H,22,23);1H
InChIKeyJQINWJQYYNKFPO-UHFFFAOYSA-N
XLogP3.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[1-[3-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119686308
3-amino-N-[1-(4-methylphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119705788
3-amino-N-[1-[3-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119686309
3-amino-N-(1-phenylethyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119669695
3-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119778488
3-amino-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119722000
3-amino-N-[(1S)-1-pyridin-3-ylethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 81404200
3-amino-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119729792
3-amino-N-[1-(2-bromophenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119686134
(1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557962
3-amino-N-(1-pyridin-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119830321
3-amino-N-[1-(2-oxo-1,3-dihydroindol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119736207

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (CID 119706887) is 3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is CC(NC(=O)C1C2CCC(C2)C1N)c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of 3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The InChIKey is JQINWJQYYNKFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O.ClH/c1-9(10-4-6-13(7-5-10)17(18,19)20)22-16(23)14-11-2-3-12(8-11)15(14)21;/h4-7,9,11-12,14-15H,2-3,8,21H2,1H3,(H,22,23);1H.
What are the key properties of 3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride has a molecular weight of 362.82 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is sourced from PubChem (CID 119706887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).