(2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide

C12H16ClFN2O — CID 67518748

IUPAC(2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide
SMILESCC(C)NC[C@@H](C(N)=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H16ClFN2O/c1-7(2)16-6-10(12(15)17)9-4-3-8(13)5-11(9)14/h3-5,7,10,16H,6H2,1-2H3,(H2,15,17)/t10-/m1/s1
InChIKeyKDVZDCOIEXGILG-SNVBAGLBSA-N
MW258.72 g/mol
LogP2.05
Rot. Bonds5

About (2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide

(2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide (PubChem CID 67518748) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide
PubChem CID67518748
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name(2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide
SMILESCC(C)NC[C@@H](C(N)=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H16ClFN2O/c1-7(2)16-6-10(12(15)17)9-4-3-8(13)5-11(9)14/h3-5,7,10,16H,6H2,1-2H3,(H2,15,17)/t10-/m1/s1
InChIKeyKDVZDCOIEXGILG-SNVBAGLBSA-N
XLogP2.05
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide?
The IUPAC name of (2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide (CID 67518748) is (2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide?
The canonical SMILES for (2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide is CC(C)NC[C@@H](C(N)=O)c1ccc(Cl)cc1F.
What is the InChIKey of (2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide?
The InChIKey is KDVZDCOIEXGILG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-7(2)16-6-10(12(15)17)9-4-3-8(13)5-11(9)14/h3-5,7,10,16H,6H2,1-2H3,(H2,15,17)/t10-/m1/s1.
What are the key properties of (2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide?
(2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide has a molecular weight of 258.72 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-fluorophenyl)-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 67518748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).