3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one

C11H13ClFNO2 — CID 117366578

IUPAC3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one
SMILESCOCc1cc(Cl)cc(C(=O)CCN)c1F
InChIInChI=1S/C11H13ClFNO2/c1-16-6-7-4-8(12)5-9(11(7)13)10(15)2-3-14/h4-5H,2-3,6,14H2,1H3
InChIKeyZMHJEEHEFWSIOX-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.16
Rot. Bonds5

About 3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one

3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one (PubChem CID 117366578) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one
PubChem CID117366578
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one
SMILESCOCc1cc(Cl)cc(C(=O)CCN)c1F
InChIInChI=1S/C11H13ClFNO2/c1-16-6-7-4-8(12)5-9(11(7)13)10(15)2-3-14/h4-5H,2-3,6,14H2,1H3
InChIKeyZMHJEEHEFWSIOX-UHFFFAOYSA-N
XLogP2.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one (CID 117366578) is 3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one is COCc1cc(Cl)cc(C(=O)CCN)c1F.
What is the InChIKey of 3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one?
The InChIKey is ZMHJEEHEFWSIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-16-6-7-4-8(12)5-9(11(7)13)10(15)2-3-14/h4-5H,2-3,6,14H2,1H3.
What are the key properties of 3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one?
3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one has a molecular weight of 245.68 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one is sourced from PubChem (CID 117366578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).