methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate

C13H16ClF2NO3 — CID 142387222

IUPACmethyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate
SMILESCCCOc1cc(C(F)(F)C(N)C(=O)OC)ccc1Cl
InChIInChI=1S/C13H16ClF2NO3/c1-3-6-20-10-7-8(4-5-9(10)14)13(15,16)11(17)12(18)19-2/h4-5,7,11H,3,6,17H2,1-2H3
InChIKeyPCHPRLJKSRVRJY-UHFFFAOYSA-N
MW307.72 g/mol
LogP2.72
Rot. Bonds6

About methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate

methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate (PubChem CID 142387222) has the molecular formula C13H16ClF2NO3 and a molecular weight of 307.72 g/mol. Its IUPAC name is methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate
PubChem CID142387222
Molecular FormulaC13H16ClF2NO3
Molecular Weight307.72 g/mol
Exact Mass307.08
IUPAC Namemethyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate
SMILESCCCOc1cc(C(F)(F)C(N)C(=O)OC)ccc1Cl
InChIInChI=1S/C13H16ClF2NO3/c1-3-6-20-10-7-8(4-5-9(10)14)13(15,16)11(17)12(18)19-2/h4-5,7,11H,3,6,17H2,1-2H3
InChIKeyPCHPRLJKSRVRJY-UHFFFAOYSA-N
XLogP2.72
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate?
The IUPAC name of methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate (CID 142387222) is methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate.
What is the SMILES notation for methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate?
The canonical SMILES for methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate is CCCOc1cc(C(F)(F)C(N)C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate?
The InChIKey is PCHPRLJKSRVRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO3/c1-3-6-20-10-7-8(4-5-9(10)14)13(15,16)11(17)12(18)19-2/h4-5,7,11H,3,6,17H2,1-2H3.
What are the key properties of methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate?
methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate has a molecular weight of 307.72 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-chloro-3-propoxyphenyl)-3,3-difluoropropanoate is sourced from PubChem (CID 142387222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).