(3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride

C12H15ClF5N3O3 — CID 155211562

IUPAC(3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride
SMILESCl.N[C@H]1CO[C@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)CC1(F)F
InChIInChI=1S/C12H14F5N3O3.ClH/c13-11(14)3-7(21-4-8(11)18)10-20-19-9(22-10)5-1-6(2-5)23-12(15,16)17;/h5-8H,1-4,18H2;1H/t5?,6?,7-,8-;/m0./s1
InChIKeyURNIHHJVDQBYOL-DEGVFPLUSA-N
MW379.71 g/mol
LogP2.70
Rot. Bonds3

About (3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride

(3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride (PubChem CID 155211562) has the molecular formula C12H15ClF5N3O3 and a molecular weight of 379.71 g/mol. Its IUPAC name is (3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride
PubChem CID155211562
Molecular FormulaC12H15ClF5N3O3
Molecular Weight379.71 g/mol
Exact Mass379.07
IUPAC Name(3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride
SMILESCl.N[C@H]1CO[C@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)CC1(F)F
InChIInChI=1S/C12H14F5N3O3.ClH/c13-11(14)3-7(21-4-8(11)18)10-20-19-9(22-10)5-1-6(2-5)23-12(15,16)17;/h5-8H,1-4,18H2;1H/t5?,6?,7-,8-;/m0./s1
InChIKeyURNIHHJVDQBYOL-DEGVFPLUSA-N
XLogP2.70
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.71
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine
CID 174265121
2-[(2S)-oxan-2-yl]-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole
CID 142540033
[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]carbamic acid;hydrochloride
CID 155211535
3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.2.0]hexan-1-amine
CID 167268267
[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 137480136
(3S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine
CID 175551976
(3R,6S)-6-[5-[(1R,2R)-2-(trifluoromethoxymethyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine
CID 155211567
6-chloro-4-methoxy-3,4-dihydro-2H-chromene-2-carboxamide;ethane;2-(oxan-2-yl)-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole
CID 155717190
N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]formamide
CID 167268182
CID 174030837
CID 174030837
2-[(3S)-3-methylcyclopentyl]oxy-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 158649857
2-(4-chlorophenoxy)-N-[(2R)-4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-bicyclo[2.1.1]hexanyl]acetamide
CID 170641711

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride?
The IUPAC name of (3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride (CID 155211562) is (3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride.
What is the SMILES notation for (3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride?
The canonical SMILES for (3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride is Cl.N[C@H]1CO[C@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)CC1(F)F.
What is the InChIKey of (3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride?
The InChIKey is URNIHHJVDQBYOL-DEGVFPLUSA-N. The full InChI is InChI=1S/C12H14F5N3O3.ClH/c13-11(14)3-7(21-4-8(11)18)10-20-19-9(22-10)5-1-6(2-5)23-12(15,16)17;/h5-8H,1-4,18H2;1H/t5?,6?,7-,8-;/m0./s1.
What are the key properties of (3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride?
(3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride has a molecular weight of 379.71 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-4,4-difluoro-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride is sourced from PubChem (CID 155211562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).