(1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol

C11H12F3N3O — CID 58305938

IUPAC(1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol
SMILESOC1[C@@H]2CN(c3cc(C(F)(F)F)ccn3)[C@H]1CN2
InChIInChI=1S/C11H12F3N3O/c12-11(13,14)6-1-2-15-9(3-6)17-5-7-10(18)8(17)4-16-7/h1-3,7-8,10,16,18H,4-5H2/t7-,8-,10?/m0/s1
InChIKeyIFDGSTIIEXETJZ-JIBHNJPVSA-N
MW259.23 g/mol
LogP0.62
Rot. Bonds1

About (1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol

(1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol (PubChem CID 58305938) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is (1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name(1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol
PubChem CID58305938
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name(1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol
SMILESOC1[C@@H]2CN(c3cc(C(F)(F)F)ccn3)[C@H]1CN2
InChIInChI=1S/C11H12F3N3O/c12-11(13,14)6-1-2-15-9(3-6)17-5-7-10(18)8(17)4-16-7/h1-3,7-8,10,16,18H,4-5H2/t7-,8-,10?/m0/s1
InChIKeyIFDGSTIIEXETJZ-JIBHNJPVSA-N
XLogP0.62
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol with MolForge

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Related Compounds

2-((5-(Trifluoromethyl)pyridin-2-yl)amino)ethan-1-ol
CID 2986104
4-[[1-[5-(Trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]oxan-3-ol
CID 156021463
N-[2-(4-morpholinyl)ethyl]-5-(trifluoromethyl)-2-pyridinamine
CID 2990720
1-[4-(Aminomethyl)pyridin-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 122516167
(3R,4R)-1-[4-(aminomethyl)-2-pyridinyl]-4-fluoropyrrolidin-3-ol
CID 165112499
1-(5-(Trifluoromethyl)pyridin-2-yl)piperidin-4-ol
CID 21897605
1-{[5-(Trifluoromethyl)-2-pyridinyl]amino}-2-propanol
CID 2985764
3-(Piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol
CID 70757171
3-(Piperidin-1-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-ol
CID 70759832
1-(4-Methylpiperidin-1-yl)-3-(pyridin-2-ylamino)propan-2-ol
CID 71976610
(3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 30704529
1-(1-Hydroxypropan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 51082759

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of (1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol (CID 58305938) is (1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for (1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for (1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol is OC1[C@@H]2CN(c3cc(C(F)(F)F)ccn3)[C@H]1CN2.
What is the InChIKey of (1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol?
The InChIKey is IFDGSTIIEXETJZ-JIBHNJPVSA-N. The full InChI is InChI=1S/C11H12F3N3O/c12-11(13,14)6-1-2-15-9(3-6)17-5-7-10(18)8(17)4-16-7/h1-3,7-8,10,16,18H,4-5H2/t7-,8-,10?/m0/s1.
What are the key properties of (1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol?
(1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol has a molecular weight of 259.23 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 58305938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).