4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane

C12H17ClFNO — CID 143607316

IUPAC4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane
SMILESCC.CC(=O)C(CN)c1ccc(Cl)cc1F
InChIInChI=1S/C10H11ClFNO.C2H6/c1-6(14)9(5-13)8-3-2-7(11)4-10(8)12;1-2/h2-4,9H,5,13H2,1H3;1-2H3
InChIKeyFFHLNMMRJXREKC-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.14
Rot. Bonds3

About 4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane

4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane (PubChem CID 143607316) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane.

Molecular Properties

Compound Name4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane
PubChem CID143607316
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane
SMILESCC.CC(=O)C(CN)c1ccc(Cl)cc1F
InChIInChI=1S/C10H11ClFNO.C2H6/c1-6(14)9(5-13)8-3-2-7(11)4-10(8)12;1-2/h2-4,9H,5,13H2,1H3;1-2H3
InChIKeyFFHLNMMRJXREKC-UHFFFAOYSA-N
XLogP3.14
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane?
The IUPAC name of 4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane (CID 143607316) is 4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane.
What is the SMILES notation for 4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane?
The canonical SMILES for 4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane is CC.CC(=O)C(CN)c1ccc(Cl)cc1F.
What is the InChIKey of 4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane?
The InChIKey is FFHLNMMRJXREKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO.C2H6/c1-6(14)9(5-13)8-3-2-7(11)4-10(8)12;1-2/h2-4,9H,5,13H2,1H3;1-2H3.
What are the key properties of 4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane?
4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane has a molecular weight of 245.72 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane is sourced from PubChem (CID 143607316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).