2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid

C21H21F4NO2 — CID 22084175

IUPAC2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C[C@H]1CCc2cc(C(F)(F)F)ccc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H21F4NO2/c1-26(12-19(27)28)11-15-3-2-14-10-16(21(23,24)25)6-9-18(14)20(15)13-4-7-17(22)8-5-13/h4-10,15,20H,2-3,11-12H2,1H3,(H,27,28)/t15-,20+/m1/s1
InChIKeyFECJCPOIFYHRJP-QRWLVFNGSA-N
MW395.40 g/mol
LogP4.56
Rot. Bonds5

About 2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid

2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid (PubChem CID 22084175) has the molecular formula C21H21F4NO2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid
PubChem CID22084175
Molecular FormulaC21H21F4NO2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C[C@H]1CCc2cc(C(F)(F)F)ccc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H21F4NO2/c1-26(12-19(27)28)11-15-3-2-14-10-16(21(23,24)25)6-9-18(14)20(15)13-4-7-17(22)8-5-13/h4-10,15,20H,2-3,11-12H2,1H3,(H,27,28)/t15-,20+/m1/s1
InChIKeyFECJCPOIFYHRJP-QRWLVFNGSA-N
XLogP4.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid (CID 22084175) is 2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid is CN(CC(=O)O)C[C@H]1CCc2cc(C(F)(F)F)ccc2[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid?
The InChIKey is FECJCPOIFYHRJP-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H21F4NO2/c1-26(12-19(27)28)11-15-3-2-14-10-16(21(23,24)25)6-9-18(14)20(15)13-4-7-17(22)8-5-13/h4-10,15,20H,2-3,11-12H2,1H3,(H,27,28)/t15-,20+/m1/s1.
What are the key properties of 2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid?
2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid has a molecular weight of 395.40 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 22084175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).