(3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine

C12H16F3N3O3 — CID 175551976

IUPAC(3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine
SMILESN[C@H]1CCC(c2nnc([C@@H]3C[C@H]3COC(F)(F)F)o2)OC1
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)20-4-6-3-8(6)10-17-18-11(21-10)9-2-1-7(16)5-19-9/h6-9H,1-5,16H2/t6-,7-,8+,9?/m0/s1
InChIKeyMTGAWZGYHDAYHE-VTBDLZGYSA-N
MW307.27 g/mol
LogP1.89
Rot. Bonds4

About (3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine

(3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine (PubChem CID 175551976) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is (3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine.

Molecular Properties

Compound Name(3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine
PubChem CID175551976
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name(3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine
SMILESN[C@H]1CCC(c2nnc([C@@H]3C[C@H]3COC(F)(F)F)o2)OC1
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)20-4-6-3-8(6)10-17-18-11(21-10)9-2-1-7(16)5-19-9/h6-9H,1-5,16H2/t6-,7-,8+,9?/m0/s1
InChIKeyMTGAWZGYHDAYHE-VTBDLZGYSA-N
XLogP1.89
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,6S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine
CID 155211567
2,2,2-trifluoroacetic acid;(3R,6S)-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine
CID 175887930
(3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride
CID 155211562
(3R,6S)-6-[5-(6-ethyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine
CID 164810573
2-[3-(trifluoromethoxy)cyclobutyl]oxy-N-[3-[5-[(1S,2S)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137491401
2-[(2R)-oxan-2-yl]-5-[2-(trifluoromethoxy)ethoxy]-1,3,4-oxadiazole
CID 166755407
[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride
CID 155211535
2-[(2S)-oxan-2-yl]-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole
CID 142540033
[(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 175375522
(3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine
CID 174265121
trifluoromethoxymethylcyclobutane
CID 142528063
1-(methoxymethyl)-2-(trifluoromethoxymethyl)cyclopropane
CID 162607321

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine?
The IUPAC name of (3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine (CID 175551976) is (3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine.
What is the SMILES notation for (3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine?
The canonical SMILES for (3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine is N[C@H]1CCC(c2nnc([C@@H]3C[C@H]3COC(F)(F)F)o2)OC1.
What is the InChIKey of (3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine?
The InChIKey is MTGAWZGYHDAYHE-VTBDLZGYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c13-12(14,15)20-4-6-3-8(6)10-17-18-11(21-10)9-2-1-7(16)5-19-9/h6-9H,1-5,16H2/t6-,7-,8+,9?/m0/s1.
What are the key properties of (3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine?
(3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine has a molecular weight of 307.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine is sourced from PubChem (CID 175551976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).