2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile

C21H23FN2O2 — CID 11100314

IUPAC2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile
SMILESCN(C(C#N)c1ccc(F)cc1)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C21H23FN2O2/c1-21(2)25-14-19(20(26-21)16-7-5-4-6-8-16)24(3)18(13-23)15-9-11-17(22)12-10-15/h4-12,18-20H,14H2,1-3H3/t18?,19-,20-/m0/s1
InChIKeyABUSCQFRRJJKOS-YPJRHXLCSA-N
MW354.43 g/mol
LogP4.21
Rot. Bonds4

About 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile

2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile (PubChem CID 11100314) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile
PubChem CID11100314
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile
SMILESCN(C(C#N)c1ccc(F)cc1)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C21H23FN2O2/c1-21(2)25-14-19(20(26-21)16-7-5-4-6-8-16)24(3)18(13-23)15-9-11-17(22)12-10-15/h4-12,18-20H,14H2,1-3H3/t18?,19-,20-/m0/s1
InChIKeyABUSCQFRRJJKOS-YPJRHXLCSA-N
XLogP4.21
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile?
The IUPAC name of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile (CID 11100314) is 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile is CN(C(C#N)c1ccc(F)cc1)[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile?
The InChIKey is ABUSCQFRRJJKOS-YPJRHXLCSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-21(2)25-14-19(20(26-21)16-7-5-4-6-8-16)24(3)18(13-23)15-9-11-17(22)12-10-15/h4-12,18-20H,14H2,1-3H3/t18?,19-,20-/m0/s1.
What are the key properties of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile?
2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile has a molecular weight of 354.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)acetonitrile is sourced from PubChem (CID 11100314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).