(2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide

C11H11F2N3O — CID 87913019

IUPAC(2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide
SMILESN#CCNC(=O)[C@@H](N)Cc1c(F)cccc1F
InChIInChI=1S/C11H11F2N3O/c12-8-2-1-3-9(13)7(8)6-10(15)11(17)16-5-4-14/h1-3,10H,5-6,15H2,(H,16,17)/t10-/m0/s1
InChIKeyCQBKQWZTTCYFAP-JTQLQIEISA-N
MW239.22 g/mol
LogP0.47
Rot. Bonds4

About (2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide

(2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide (PubChem CID 87913019) has the molecular formula C11H11F2N3O and a molecular weight of 239.22 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide
PubChem CID87913019
Molecular FormulaC11H11F2N3O
Molecular Weight239.22 g/mol
Exact Mass239.09
IUPAC Name(2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide
SMILESN#CCNC(=O)[C@@H](N)Cc1c(F)cccc1F
InChIInChI=1S/C11H11F2N3O/c12-8-2-1-3-9(13)7(8)6-10(15)11(17)16-5-4-14/h1-3,10H,5-6,15H2,(H,16,17)/t10-/m0/s1
InChIKeyCQBKQWZTTCYFAP-JTQLQIEISA-N
XLogP0.47
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 83810004
(2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide
CID 87587969
N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 122156072
(2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 124628719
(2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide
CID 86602270
2-amino-N-[1-(2,6-difluorophenyl)propan-2-yl]-3-methoxypropanamide
CID 81083554
methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate
CID 170883557
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296
(2R)-2-amino-N-[1-(2,6-difluorophenyl)propan-2-yl]-3-methylbutanamide
CID 79012346
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446
2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid
CID 171238482
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide (CID 87913019) is (2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide is N#CCNC(=O)[C@@H](N)Cc1c(F)cccc1F.
What is the InChIKey of (2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide?
The InChIKey is CQBKQWZTTCYFAP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11F2N3O/c12-8-2-1-3-9(13)7(8)6-10(15)11(17)16-5-4-14/h1-3,10H,5-6,15H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide?
(2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide has a molecular weight of 239.22 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide is sourced from PubChem (CID 87913019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).