(2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile

C20H23FN2 — CID 155930479

IUPAC(2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile
SMILESCCN(C[C@@](C)(C#N)CF)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23FN2/c1-3-23(16-20(2,14-21)15-22)19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19H,3,14,16H2,1-2H3/t20-/m1/s1
InChIKeyNCOJMPUGSPYXHH-HXUWFJFHSA-N
MW310.42 g/mol
LogP4.60
Rot. Bonds7

About (2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile

(2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile (PubChem CID 155930479) has the molecular formula C20H23FN2 and a molecular weight of 310.42 g/mol. Its IUPAC name is (2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile
PubChem CID155930479
Molecular FormulaC20H23FN2
Molecular Weight310.42 g/mol
Exact Mass310.18
IUPAC Name(2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile
SMILESCCN(C[C@@](C)(C#N)CF)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23FN2/c1-3-23(16-20(2,14-21)15-22)19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19H,3,14,16H2,1-2H3/t20-/m1/s1
InChIKeyNCOJMPUGSPYXHH-HXUWFJFHSA-N
XLogP4.60
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile?
The IUPAC name of (2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile (CID 155930479) is (2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile.
What is the SMILES notation for (2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile?
The canonical SMILES for (2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile is CCN(C[C@@](C)(C#N)CF)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile?
The InChIKey is NCOJMPUGSPYXHH-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23FN2/c1-3-23(16-20(2,14-21)15-22)19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19H,3,14,16H2,1-2H3/t20-/m1/s1.
What are the key properties of (2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile?
(2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile has a molecular weight of 310.42 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[benzhydryl(ethyl)amino]methyl]-3-fluoro-2-methylpropanenitrile is sourced from PubChem (CID 155930479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).