bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane

C17H17F9N2O4 — CID 76853708

IUPACbis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15F3N2.2C2HF3O2/c14-13(15,16)10-3-1-9(2-4-10)7-18-8-11-5-12(18)6-17-11;2*3-2(4,5)1(6)7/h1-4,11-12,17H,5-8H2;2*(H,6,7)/t11-,12-;;/m0../s1
InChIKeyQVSFRJLCQPGRPT-AQEKLAMFSA-N
MW484.32 g/mol
LogP3.52
Rot. Bonds2

About bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane

bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 76853708) has the molecular formula C17H17F9N2O4 and a molecular weight of 484.32 g/mol. Its IUPAC name is bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Namebis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID76853708
Molecular FormulaC17H17F9N2O4
Molecular Weight484.32 g/mol
Exact Mass484.10
IUPAC Namebis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15F3N2.2C2HF3O2/c14-13(15,16)10-3-1-9(2-4-10)7-18-8-11-5-12(18)6-17-11;2*3-2(4,5)1(6)7/h1-4,11-12,17H,5-8H2;2*(H,6,7)/t11-,12-;;/m0../s1
InChIKeyQVSFRJLCQPGRPT-AQEKLAMFSA-N
XLogP3.52
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.32
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 98080628
(1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853698
(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853699
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
CID 141204982
2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 22047689
(1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 91873396
(1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 7171836
4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 90825825
5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane
CID 145148277
3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 11564270
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride
CID 155921130
2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetic acid
CID 169221936

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 76853708) is bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane is FC(F)(F)c1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is QVSFRJLCQPGRPT-AQEKLAMFSA-N. The full InChI is InChI=1S/C13H15F3N2.2C2HF3O2/c14-13(15,16)10-3-1-9(2-4-10)7-18-8-11-5-12(18)6-17-11;2*3-2(4,5)1(6)7/h1-4,11-12,17H,5-8H2;2*(H,6,7)/t11-,12-;;/m0../s1.
What are the key properties of bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 484.32 g/mol, XLogP of 3.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 76853708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).