(1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride

C6H9ClF3NO — CID 131664429

IUPAC(1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCl.FC(F)(F)[C@@H]1O[C@@H]2CN[C@H]1C2
InChIInChI=1S/C6H8F3NO.ClH/c7-6(8,9)5-4-1-3(11-5)2-10-4;/h3-5,10H,1-2H2;1H/t3-,4-,5+;/m0./s1
InChIKeyBYOXZPKKLYRPCG-ASMLCRKRSA-N
MW203.59 g/mol
LogP1.10
Rot. Bonds

About (1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride

(1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride (PubChem CID 131664429) has the molecular formula C6H9ClF3NO and a molecular weight of 203.59 g/mol. Its IUPAC name is (1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride
PubChem CID131664429
Molecular FormulaC6H9ClF3NO
Molecular Weight203.59 g/mol
Exact Mass203.03
IUPAC Name(1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCl.FC(F)(F)[C@@H]1O[C@@H]2CN[C@H]1C2
InChIInChI=1S/C6H8F3NO.ClH/c7-6(8,9)5-4-1-3(11-5)2-10-4;/h3-5,10H,1-2H2;1H/t3-,4-,5+;/m0./s1
InChIKeyBYOXZPKKLYRPCG-ASMLCRKRSA-N
XLogP1.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.59
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride with MolForge

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Related Compounds

N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-3-yl)phenyl]-6-(trifluoromethyl)pyridin-3-amine
CID 145007788
2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 158279010
(1S,3R,4S)-3-[4-[5-(trifluoromethyl)-2H-pyridin-1-yl]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 150696154
6-oxa-3-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
CID 155294366
(2S,3S)-2-fluoro-3-(trifluoromethyl)oxirane
CID 135324287
2-azabicyclo[2.1.0]pentane;hydrochloride
CID 67309553
2-(trifluoromethyl)piperidine;hydrochloride
CID 66570552
2-ethyl-3-(trifluoromethyl)oxirane
CID 119096336
(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride
CID 126969342
2-oxa-5-azabicyclo[2.2.1]heptane;dihydrochloride
CID 141117776
3-ethyl-2-methyl-6-(trifluoromethyl)morpholine
CID 131021253
2-(trifluoromethyl)imidazolidine;hydrochloride
CID 174747202

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride?
The IUPAC name of (1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride (CID 131664429) is (1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride.
What is the SMILES notation for (1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride?
The canonical SMILES for (1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride is Cl.FC(F)(F)[C@@H]1O[C@@H]2CN[C@H]1C2.
What is the InChIKey of (1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride?
The InChIKey is BYOXZPKKLYRPCG-ASMLCRKRSA-N. The full InChI is InChI=1S/C6H8F3NO.ClH/c7-6(8,9)5-4-1-3(11-5)2-10-4;/h3-5,10H,1-2H2;1H/t3-,4-,5+;/m0./s1.
What are the key properties of (1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride?
(1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride has a molecular weight of 203.59 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride is sourced from PubChem (CID 131664429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).