methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate

C13H17F2NO2 — CID 65235593

IUPACmethyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate
SMILESCCCNC(CC(=O)OC)c1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO2/c1-3-6-16-12(8-13(17)18-2)10-5-4-9(14)7-11(10)15/h4-5,7,12,16H,3,6,8H2,1-2H3
InChIKeyMJWCTAFZJKSQHJ-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.57
Rot. Bonds6

About methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate

methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate (PubChem CID 65235593) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate
PubChem CID65235593
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Namemethyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate
SMILESCCCNC(CC(=O)OC)c1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO2/c1-3-6-16-12(8-13(17)18-2)10-5-4-9(14)7-11(10)15/h4-5,7,12,16H,3,6,8H2,1-2H3
InChIKeyMJWCTAFZJKSQHJ-UHFFFAOYSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2,4-difluorophenyl)-3-(ethylamino)propanoate
CID 65234652
1-(2,4-difluorophenyl)-N-propylethane-1,2-diamine
CID 62064444
methyl 3-(3,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235912
methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate
CID 65236016
1-(2,4-difluorophenyl)-4-methoxy-3-methyl-N-propylbutan-1-amine
CID 105143692
N-[1-(2,4-difluorophenyl)-2-methylsulfanylethyl]propan-1-amine
CID 62800720
1-(2,4-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 43496303
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
N-[bis(2,4-difluorophenyl)methyl]propan-1-amine
CID 43496293
methyl 4-amino-3-(2,4-difluorophenyl)pentanoate
CID 66096858
N-[1-(2,4-difluorophenyl)-2-phenoxyethyl]propan-1-amine
CID 62800553
methyl (3S)-3-(2,4-difluorophenyl)-3-[(5-fluoropyridine-3-carbonyl)amino]propanoate
CID 99630876

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate?
The IUPAC name of methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate (CID 65235593) is methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate.
What is the SMILES notation for methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate?
The canonical SMILES for methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate is CCCNC(CC(=O)OC)c1ccc(F)cc1F.
What is the InChIKey of methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate?
The InChIKey is MJWCTAFZJKSQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-6-16-12(8-13(17)18-2)10-5-4-9(14)7-11(10)15/h4-5,7,12,16H,3,6,8H2,1-2H3.
What are the key properties of methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate?
methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate has a molecular weight of 257.28 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate is sourced from PubChem (CID 65235593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).