lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate

C21H21F3LiNO2 — CID 70167971

IUPAClithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate
SMILESCN(CC(=O)[O-])C[C@H]1CCc2cc(C(F)(F)F)ccc2[C@H]1c1ccccc1.[Li+]
InChIInChI=1S/C21H22F3NO2.Li/c1-25(13-19(26)27)12-16-8-7-15-11-17(21(22,23)24)9-10-18(15)20(16)14-5-3-2-4-6-14;/h2-6,9-11,16,20H,7-8,12-13H2,1H3,(H,26,27);/q;+1/p-1/t16-,20+;/m1./s1
InChIKeyIGSAVPNUSRBABT-PXPMWPIZSA-M
MW383.34 g/mol
LogP0.09
Rot. Bonds5

About lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate

lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate (PubChem CID 70167971) has the molecular formula C21H21F3LiNO2 and a molecular weight of 383.34 g/mol. Its IUPAC name is lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate.

Molecular Properties

Compound Namelithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate
PubChem CID70167971
Molecular FormulaC21H21F3LiNO2
Molecular Weight383.34 g/mol
Exact Mass383.17
IUPAC Namelithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate
SMILESCN(CC(=O)[O-])C[C@H]1CCc2cc(C(F)(F)F)ccc2[C@H]1c1ccccc1.[Li+]
InChIInChI=1S/C21H22F3NO2.Li/c1-25(13-19(26)27)12-16-8-7-15-11-17(21(22,23)24)9-10-18(15)20(16)14-5-3-2-4-6-14;/h2-6,9-11,16,20H,7-8,12-13H2,1H3,(H,26,27);/q;+1/p-1/t16-,20+;/m1./s1
InChIKeyIGSAVPNUSRBABT-PXPMWPIZSA-M
XLogP0.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate with MolForge

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Related Compounds

2-[methyl-[[(1R,2S)-1-phenyl-6-thiophen-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetic acid
CID 22084164
2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine
CID 70166391
2-[(6-methyl-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)methylamino]acetic acid
CID 70166753
methyl 6-(methylaminomethyl)-5-phenyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 18477138
3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid
CID 91191402
(1R)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 29415647
1-[4-[(1R,2S)-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170707109
4-(6-tert-butyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenol
CID 172797617
2-[(1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)methylamino]acetic acid;hydrochloride
CID 70168842
2-(diethylamino)-1-[2-phenyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 159355179
2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 19837767
2-[methyl-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]acetic acid
CID 97268510

Frequently Asked Questions

What is the IUPAC name of lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate?
The IUPAC name of lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate (CID 70167971) is lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate.
What is the SMILES notation for lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate?
The canonical SMILES for lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate is CN(CC(=O)[O-])C[C@H]1CCc2cc(C(F)(F)F)ccc2[C@H]1c1ccccc1.[Li+].
What is the InChIKey of lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate?
The InChIKey is IGSAVPNUSRBABT-PXPMWPIZSA-M. The full InChI is InChI=1S/C21H22F3NO2.Li/c1-25(13-19(26)27)12-16-8-7-15-11-17(21(22,23)24)9-10-18(15)20(16)14-5-3-2-4-6-14;/h2-6,9-11,16,20H,7-8,12-13H2,1H3,(H,26,27);/q;+1/p-1/t16-,20+;/m1./s1.
What are the key properties of lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate?
lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate has a molecular weight of 383.34 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[methyl-[[(1R,2S)-1-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]amino]acetate is sourced from PubChem (CID 70167971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).