N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide

C14H19FN2O2 — CID 129480791

IUPACN-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)NCCF)c1C
InChIInChI=1S/C14H19FN2O2/c1-9-5-4-6-12(10(9)2)14(19)17-11(3)13(18)16-8-7-15/h4-6,11H,7-8H2,1-3H3,(H,16,18)(H,17,19)/t11-/m0/s1
InChIKeyCNXREUQQHUULCX-NSHDSACASA-N
MW266.32 g/mol
LogP1.51
Rot. Bonds5

About N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide

N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide (PubChem CID 129480791) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide
PubChem CID129480791
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC NameN-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)NCCF)c1C
InChIInChI=1S/C14H19FN2O2/c1-9-5-4-6-12(10(9)2)14(19)17-11(3)13(18)16-8-7-15/h4-6,11H,7-8H2,1-3H3,(H,16,18)(H,17,19)/t11-/m0/s1
InChIKeyCNXREUQQHUULCX-NSHDSACASA-N
XLogP1.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 122157400
N-(1-aminopropan-2-yl)-2,3-dimethylbenzamide
CID 63731328
N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 42908748
N-[1-(ethylamino)-1-oxopropan-2-yl]-2-hydroxy-3-methylbenzamide
CID 60682442
2-(2,3-dimethylanilino)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 39964889
N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide
CID 114299454
2,3-dimethyl-N-pentan-2-ylbenzamide
CID 71253299
2,3-dimethyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62663644
[1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamic acid
CID 90216384
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2,3-dimethylbenzoate
CID 9079683
N-(1-cyanoethyl)-2,3-dimethylbenzamide
CID 61121435
N-but-3-yn-2-yl-2,3-dimethylbenzamide
CID 114389941

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide?
The IUPAC name of N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide (CID 129480791) is N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)N[C@@H](C)C(=O)NCCF)c1C.
What is the InChIKey of N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide?
The InChIKey is CNXREUQQHUULCX-NSHDSACASA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-9-5-4-6-12(10(9)2)14(19)17-11(3)13(18)16-8-7-15/h4-6,11H,7-8H2,1-3H3,(H,16,18)(H,17,19)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide?
N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide has a molecular weight of 266.32 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide is sourced from PubChem (CID 129480791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).