4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile

C14H18FN3O2 — CID 79674522

IUPAC4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile
SMILESCCCOc1cc(N2CCOC(C#N)C2)c(N)cc1F
InChIInChI=1S/C14H18FN3O2/c1-2-4-20-14-7-13(12(17)6-11(14)15)18-3-5-19-10(8-16)9-18/h6-7,10H,2-5,9,17H2,1H3
InChIKeyYRNVBSYUHHYGAI-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.93
Rot. Bonds4

About 4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile

4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile (PubChem CID 79674522) has the molecular formula C14H18FN3O2 and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile
PubChem CID79674522
Molecular FormulaC14H18FN3O2
Molecular Weight279.32 g/mol
Exact Mass279.14
IUPAC Name4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile
SMILESCCCOc1cc(N2CCOC(C#N)C2)c(N)cc1F
InChIInChI=1S/C14H18FN3O2/c1-2-4-20-14-7-13(12(17)6-11(14)15)18-3-5-19-10(8-16)9-18/h6-7,10H,2-5,9,17H2,1H3
InChIKeyYRNVBSYUHHYGAI-UHFFFAOYSA-N
XLogP1.93
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile (CID 79674522) is 4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile is CCCOc1cc(N2CCOC(C#N)C2)c(N)cc1F.
What is the InChIKey of 4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile?
The InChIKey is YRNVBSYUHHYGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-2-4-20-14-7-13(12(17)6-11(14)15)18-3-5-19-10(8-16)9-18/h6-7,10H,2-5,9,17H2,1H3.
What are the key properties of 4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile?
4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile has a molecular weight of 279.32 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-fluoro-5-propoxyphenyl)morpholine-2-carbonitrile is sourced from PubChem (CID 79674522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).