(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid

C18H20FNO2 — CID 67151218

IUPAC(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid
SMILESCC(c1ccccc1)[C@@](C(=O)O)(c1ccccc1F)N(C)C
InChIInChI=1S/C18H20FNO2/c1-13(14-9-5-4-6-10-14)18(17(21)22,20(2)3)15-11-7-8-12-16(15)19/h4-13H,1-3H3,(H,21,22)/t13?,18-/m0/s1
InChIKeyNZEIRZHQAQJPPO-UWBLVGDVSA-N
MW301.36 g/mol
LogP3.47
Rot. Bonds5

About (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid

(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid (PubChem CID 67151218) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid
PubChem CID67151218
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid
SMILESCC(c1ccccc1)[C@@](C(=O)O)(c1ccccc1F)N(C)C
InChIInChI=1S/C18H20FNO2/c1-13(14-9-5-4-6-10-14)18(17(21)22,20(2)3)15-11-7-8-12-16(15)19/h4-13H,1-3H3,(H,21,22)/t13?,18-/m0/s1
InChIKeyNZEIRZHQAQJPPO-UWBLVGDVSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid?
The IUPAC name of (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid (CID 67151218) is (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid?
The canonical SMILES for (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid is CC(c1ccccc1)[C@@](C(=O)O)(c1ccccc1F)N(C)C.
What is the InChIKey of (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid?
The InChIKey is NZEIRZHQAQJPPO-UWBLVGDVSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-13(14-9-5-4-6-10-14)18(17(21)22,20(2)3)15-11-7-8-12-16(15)19/h4-13H,1-3H3,(H,21,22)/t13?,18-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid?
(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid has a molecular weight of 301.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-3-phenylbutanoic acid is sourced from PubChem (CID 67151218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).