(2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide

C12H13FN2O — CID 124628719

IUPAC(2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
SMILESC[C@@H](Cc1cccc(F)c1)C(=O)NCC#N
InChIInChI=1S/C12H13FN2O/c1-9(12(16)15-6-5-14)7-10-3-2-4-11(13)8-10/h2-4,8-9H,6-7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyRHEMEBJCEANDQM-VIFPVBQESA-N
MW220.25 g/mol
LogP1.64
Rot. Bonds4

About (2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide

(2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide (PubChem CID 124628719) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
PubChem CID124628719
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name(2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
SMILESC[C@@H](Cc1cccc(F)c1)C(=O)NCC#N
InChIInChI=1S/C12H13FN2O/c1-9(12(16)15-6-5-14)7-10-3-2-4-11(13)8-10/h2-4,8-9H,6-7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyRHEMEBJCEANDQM-VIFPVBQESA-N
XLogP1.64
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 122156072
6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid
CID 119219942
(2R)-2-[[(2R)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887788
(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887779
3-(3-fluorophenyl)-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 48850397
3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
CID 176961732
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
1-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 119176556
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
3-(3-fluorophenyl)-2-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119452340
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide (CID 124628719) is (2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide is C[C@@H](Cc1cccc(F)c1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide?
The InChIKey is RHEMEBJCEANDQM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13FN2O/c1-9(12(16)15-6-5-14)7-10-3-2-4-11(13)8-10/h2-4,8-9H,6-7H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide?
(2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide has a molecular weight of 220.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide is sourced from PubChem (CID 124628719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).