(1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

C14H22ClF3N2O — CID 163396185

IUPAC(1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCl.N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C(F)(F)F)CCC1
InChIInChI=1S/C14H21F3N2O.ClH/c15-14(16,17)13(4-1-5-13)7-19-12(20)10-8-2-3-9(6-8)11(10)18;/h8-11H,1-7,18H2,(H,19,20);1H/t8-,9+,10+,11-;/m1./s1
InChIKeyKFSNUBPAHYLHPK-VVKQICJGSA-N
MW326.79 g/mol
LogP2.63
Rot. Bonds3

About (1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

(1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (PubChem CID 163396185) has the molecular formula C14H22ClF3N2O and a molecular weight of 326.79 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
PubChem CID163396185
Molecular FormulaC14H22ClF3N2O
Molecular Weight326.79 g/mol
Exact Mass326.14
IUPAC Name(1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCl.N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C(F)(F)F)CCC1
InChIInChI=1S/C14H21F3N2O.ClH/c15-14(16,17)13(4-1-5-13)7-19-12(20)10-8-2-3-9(6-8)11(10)18;/h8-11H,1-7,18H2,(H,19,20);1H/t8-,9+,10+,11-;/m1./s1
InChIKeyKFSNUBPAHYLHPK-VVKQICJGSA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The IUPAC name of (1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (CID 163396185) is (1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.
What is the SMILES notation for (1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The canonical SMILES for (1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is Cl.N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C(F)(F)F)CCC1.
What is the InChIKey of (1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The InChIKey is KFSNUBPAHYLHPK-VVKQICJGSA-N. The full InChI is InChI=1S/C14H21F3N2O.ClH/c15-14(16,17)13(4-1-5-13)7-19-12(20)10-8-2-3-9(6-8)11(10)18;/h8-11H,1-7,18H2,(H,19,20);1H/t8-,9+,10+,11-;/m1./s1.
What are the key properties of (1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
(1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride has a molecular weight of 326.79 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-amino-N-[[1-(trifluoromethyl)cyclobutyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is sourced from PubChem (CID 163396185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).