3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile

C11H12FN3O — CID 175953198

IUPAC3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile
SMILESN#Cc1ccc(NC[C@@H]2CCO2)c(N)c1F
InChIInChI=1S/C11H12FN3O/c12-10-7(5-13)1-2-9(11(10)14)15-6-8-3-4-16-8/h1-2,8,15H,3-4,6,14H2/t8-/m0/s1
InChIKeySRYGKFIHUUMKOJ-QMMMGPOBSA-N
MW221.23 g/mol
LogP1.48
Rot. Bonds3

About 3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile

3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile (PubChem CID 175953198) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile
PubChem CID175953198
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile
SMILESN#Cc1ccc(NC[C@@H]2CCO2)c(N)c1F
InChIInChI=1S/C11H12FN3O/c12-10-7(5-13)1-2-9(11(10)14)15-6-8-3-4-16-8/h1-2,8,15H,3-4,6,14H2/t8-/m0/s1
InChIKeySRYGKFIHUUMKOJ-QMMMGPOBSA-N
XLogP1.48
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile?
The IUPAC name of 3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile (CID 175953198) is 3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile?
The canonical SMILES for 3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile is N#Cc1ccc(NC[C@@H]2CCO2)c(N)c1F.
What is the InChIKey of 3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile?
The InChIKey is SRYGKFIHUUMKOJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12FN3O/c12-10-7(5-13)1-2-9(11(10)14)15-6-8-3-4-16-8/h1-2,8,15H,3-4,6,14H2/t8-/m0/s1.
What are the key properties of 3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile?
3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile has a molecular weight of 221.23 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-fluoro-4-[[(2S)-oxetan-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 175953198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).