2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide

C13H16FN3O2 — CID 107718715

IUPAC2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide
SMILESC[C@H](N)c1ccc(OCC(=O)NCCC#N)cc1F
InChIInChI=1S/C13H16FN3O2/c1-9(16)11-4-3-10(7-12(11)14)19-8-13(18)17-6-2-5-15/h3-4,7,9H,2,6,8,16H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyHLQKDZADZZYMMS-VIFPVBQESA-N
MW265.29 g/mol
LogP1.25
Rot. Bonds6

About 2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide

2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide (PubChem CID 107718715) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide
PubChem CID107718715
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide
SMILESC[C@H](N)c1ccc(OCC(=O)NCCC#N)cc1F
InChIInChI=1S/C13H16FN3O2/c1-9(16)11-4-3-10(7-12(11)14)19-8-13(18)17-6-2-5-15/h3-4,7,9H,2,6,8,16H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyHLQKDZADZZYMMS-VIFPVBQESA-N
XLogP1.25
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide
CID 107718150
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78933215
2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-prop-2-enylacetamide
CID 107719071
2-[4-(1-aminoethyl)-3-fluorophenoxy]-N-(cyclopropylmethyl)acetamide
CID 107716273
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide
CID 78946994
4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile
CID 107718107
2-[4-(1-aminoethyl)-3-fluorophenoxy]-N-pentan-3-ylacetamide
CID 107716121
2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78936989
2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 107720581
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide
CID 78935744
N-butyl-2-[4-[1-(ethylamino)ethyl]-3-fluorophenoxy]acetamide
CID 107717501
2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]ethanol
CID 107718833

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide (CID 107718715) is 2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide is C[C@H](N)c1ccc(OCC(=O)NCCC#N)cc1F.
What is the InChIKey of 2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide?
The InChIKey is HLQKDZADZZYMMS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-9(16)11-4-3-10(7-12(11)14)19-8-13(18)17-6-2-5-15/h3-4,7,9H,2,6,8,16H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide?
2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide has a molecular weight of 265.29 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 107718715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).