[(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine

C8H12F3NO — CID 97308795

IUPAC[(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
SMILESNC[C@H]1[C@H](C(F)(F)F)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C8H12F3NO/c9-8(10,11)7-4(3-12)5-1-2-6(7)13-5/h4-7H,1-3,12H2/t4-,5-,6+,7+/m1/s1
InChIKeyPJNJRVVUSZCYHA-JWXFUTCRSA-N
MW195.18 g/mol
LogP1.30
Rot. Bonds1

About [(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine

[(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine (PubChem CID 97308795) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
PubChem CID97308795
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name[(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
SMILESNC[C@H]1[C@H](C(F)(F)F)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C8H12F3NO/c9-8(10,11)7-4(3-12)5-1-2-6(7)13-5/h4-7H,1-3,12H2/t4-,5-,6+,7+/m1/s1
InChIKeyPJNJRVVUSZCYHA-JWXFUTCRSA-N
XLogP1.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The IUPAC name of [(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine (CID 97308795) is [(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine.
What is the SMILES notation for [(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The canonical SMILES for [(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine is NC[C@H]1[C@H](C(F)(F)F)[C@@H]2CC[C@H]1O2.
What is the InChIKey of [(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The InChIKey is PJNJRVVUSZCYHA-JWXFUTCRSA-N. The full InChI is InChI=1S/C8H12F3NO/c9-8(10,11)7-4(3-12)5-1-2-6(7)13-5/h4-7H,1-3,12H2/t4-,5-,6+,7+/m1/s1.
What are the key properties of [(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
[(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine has a molecular weight of 195.18 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine is sourced from PubChem (CID 97308795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).