2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile

C21H22F2N2O — CID 140512784

IUPAC2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile
SMILESC[C@@H](Cc1ccccc1C#N)NC(c1cc(F)cc(F)c1)C1(O)CCC1
InChIInChI=1S/C21H22F2N2O/c1-14(9-15-5-2-3-6-16(15)13-24)25-20(21(26)7-4-8-21)17-10-18(22)12-19(23)11-17/h2-3,5-6,10-12,14,20,25-26H,4,7-9H2,1H3/t14-,20?/m0/s1
InChIKeyLAZKGIHLVBGKAJ-PVCZSOGJSA-N
MW356.42 g/mol
LogP4.01
Rot. Bonds6

About 2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile

2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile (PubChem CID 140512784) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile
PubChem CID140512784
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile
SMILESC[C@@H](Cc1ccccc1C#N)NC(c1cc(F)cc(F)c1)C1(O)CCC1
InChIInChI=1S/C21H22F2N2O/c1-14(9-15-5-2-3-6-16(15)13-24)25-20(21(26)7-4-8-21)17-10-18(22)12-19(23)11-17/h2-3,5-6,10-12,14,20,25-26H,4,7-9H2,1H3/t14-,20?/m0/s1
InChIKeyLAZKGIHLVBGKAJ-PVCZSOGJSA-N
XLogP4.01
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile?
The IUPAC name of 2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile (CID 140512784) is 2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile.
What is the SMILES notation for 2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile?
The canonical SMILES for 2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile is C[C@@H](Cc1ccccc1C#N)NC(c1cc(F)cc(F)c1)C1(O)CCC1.
What is the InChIKey of 2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile?
The InChIKey is LAZKGIHLVBGKAJ-PVCZSOGJSA-N. The full InChI is InChI=1S/C21H22F2N2O/c1-14(9-15-5-2-3-6-16(15)13-24)25-20(21(26)7-4-8-21)17-10-18(22)12-19(23)11-17/h2-3,5-6,10-12,14,20,25-26H,4,7-9H2,1H3/t14-,20?/m0/s1.
What are the key properties of 2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile?
2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile has a molecular weight of 356.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]propyl]benzonitrile is sourced from PubChem (CID 140512784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).