2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide

C13H16ClFN2O2 — CID 4824225

IUPAC2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
SMILESCC(=O)NC(C(=O)Nc1ccc(F)c(Cl)c1)C(C)C
InChIInChI=1S/C13H16ClFN2O2/c1-7(2)12(16-8(3)18)13(19)17-9-4-5-11(15)10(14)6-9/h4-7,12H,1-3H3,(H,16,18)(H,17,19)
InChIKeyNFMOCTVLHFZZSX-UHFFFAOYSA-N
MW286.73 g/mol
LogP2.58
Rot. Bonds4

About 2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide

2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide (PubChem CID 4824225) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is 2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
PubChem CID4824225
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
SMILESCC(=O)NC(C(=O)Nc1ccc(F)c(Cl)c1)C(C)C
InChIInChI=1S/C13H16ClFN2O2/c1-7(2)12(16-8(3)18)13(19)17-9-4-5-11(15)10(14)6-9/h4-7,12H,1-3H3,(H,16,18)(H,17,19)
InChIKeyNFMOCTVLHFZZSX-UHFFFAOYSA-N
XLogP2.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide?
The IUPAC name of 2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide (CID 4824225) is 2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide.
What is the SMILES notation for 2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide?
The canonical SMILES for 2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide is CC(=O)NC(C(=O)Nc1ccc(F)c(Cl)c1)C(C)C.
What is the InChIKey of 2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide?
The InChIKey is NFMOCTVLHFZZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c1-7(2)12(16-8(3)18)13(19)17-9-4-5-11(15)10(14)6-9/h4-7,12H,1-3H3,(H,16,18)(H,17,19).
What are the key properties of 2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide?
2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide has a molecular weight of 286.73 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide is sourced from PubChem (CID 4824225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).