(1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

C8H12ClF3N2O — CID 131043154

IUPAC(1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCl.O=C(NCC(F)(F)F)[C@@H]1C[C@@H]2C[C@@H]2N1
InChIInChI=1S/C8H11F3N2O.ClH/c9-8(10,11)3-12-7(14)6-2-4-1-5(4)13-6;/h4-6,13H,1-3H2,(H,12,14);1H/t4-,5-,6-;/m0./s1
InChIKeyVPQLOUJLVVNLPT-YCLXABBFSA-N
MW244.64 g/mol
LogP0.84
Rot. Bonds2

About (1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

(1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (PubChem CID 131043154) has the molecular formula C8H12ClF3N2O and a molecular weight of 244.64 g/mol. Its IUPAC name is (1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
PubChem CID131043154
Molecular FormulaC8H12ClF3N2O
Molecular Weight244.64 g/mol
Exact Mass244.06
IUPAC Name(1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCl.O=C(NCC(F)(F)F)[C@@H]1C[C@@H]2C[C@@H]2N1
InChIInChI=1S/C8H11F3N2O.ClH/c9-8(10,11)3-12-7(14)6-2-4-1-5(4)13-6;/h4-6,13H,1-3H2,(H,12,14);1H/t4-,5-,6-;/m0./s1
InChIKeyVPQLOUJLVVNLPT-YCLXABBFSA-N
XLogP0.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.64
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The IUPAC name of (1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (CID 131043154) is (1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The canonical SMILES for (1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is Cl.O=C(NCC(F)(F)F)[C@@H]1C[C@@H]2C[C@@H]2N1.
What is the InChIKey of (1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The InChIKey is VPQLOUJLVVNLPT-YCLXABBFSA-N. The full InChI is InChI=1S/C8H11F3N2O.ClH/c9-8(10,11)3-12-7(14)6-2-4-1-5(4)13-6;/h4-6,13H,1-3H2,(H,12,14);1H/t4-,5-,6-;/m0./s1.
What are the key properties of (1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
(1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride has a molecular weight of 244.64 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-N-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is sourced from PubChem (CID 131043154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).