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

C13H16ClFN2O2 — CID 25494931

IUPAC(2S)-2-acetamido-N-(4-chloro-2-fluorophenyl)-3-methylbutanamide
SMILESCC(=O)N[C@H](C(=O)Nc1ccc(Cl)cc1F)C(C)C
InChIInChI=1S/C13H16ClFN2O2/c1-7(2)12(16-8(3)18)13(19)17-11-5-4-9(14)6-10(11)15/h4-7,12H,1-3H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeySHDBMCDJMSIEJK-LBPRGKRZSA-N
MW286.73 g/mol
LogP2.58
Rot. Bonds4

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

(2S)-2-acetamido-N-(4-chloro-2-fluorophenyl)-3-methylbutanamide (PubChem CID 25494931) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(4-chloro-2-fluorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(4-chloro-2-fluorophenyl)-3-methylbutanamide
PubChem CID25494931
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name(2S)-2-acetamido-N-(4-chloro-2-fluorophenyl)-3-methylbutanamide
SMILESCC(=O)N[C@H](C(=O)Nc1ccc(Cl)cc1F)C(C)C
InChIInChI=1S/C13H16ClFN2O2/c1-7(2)12(16-8(3)18)13(19)17-11-5-4-9(14)6-10(11)15/h4-7,12H,1-3H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeySHDBMCDJMSIEJK-LBPRGKRZSA-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 (2S)-2-acetamido-N-(4-chloro-2-fluorophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-(4-chloro-2-fluorophenyl)-3-methylbutanamide (CID 25494931) is (2S)-2-acetamido-N-(4-chloro-2-fluorophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-(4-chloro-2-fluorophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-(4-chloro-2-fluorophenyl)-3-methylbutanamide is CC(=O)N[C@H](C(=O)Nc1ccc(Cl)cc1F)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-(4-chloro-2-fluorophenyl)-3-methylbutanamide?
The InChIKey is SHDBMCDJMSIEJK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c1-7(2)12(16-8(3)18)13(19)17-11-5-4-9(14)6-10(11)15/h4-7,12H,1-3H3,(H,16,18)(H,17,19)/t12-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(4-chloro-2-fluorophenyl)-3-methylbutanamide?
(2S)-2-acetamido-N-(4-chloro-2-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 (2S)-2-acetamido-N-(4-chloro-2-fluorophenyl)-3-methylbutanamide is sourced from PubChem (CID 25494931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).