ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate

C13H17ClFNO2 — CID 64539052

IUPACethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)c(F)c1)N(C)C
InChIInChI=1S/C13H17ClFNO2/c1-4-18-13(17)8-12(16(2)3)9-5-6-10(14)11(15)7-9/h5-7,12H,4,8H2,1-3H3
InChIKeyBSGSCZGVBABILH-UHFFFAOYSA-N
MW273.74 g/mol
LogP3.04
Rot. Bonds5

About ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate

ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate (PubChem CID 64539052) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate
PubChem CID64539052
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Nameethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)c(F)c1)N(C)C
InChIInChI=1S/C13H17ClFNO2/c1-4-18-13(17)8-12(16(2)3)9-5-6-10(14)11(15)7-9/h5-7,12H,4,8H2,1-3H3
InChIKeyBSGSCZGVBABILH-UHFFFAOYSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate
CID 64541807
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
CID 66207155
ethyl 2-(3-chloro-4-fluorophenyl)-2-(dimethylamino)acetate
CID 116914266
ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351279
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate
CID 64542018
4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one
CID 116910574
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-N,N-dimethylacetamide
CID 83069532
4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116910493
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate?
The IUPAC name of ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate (CID 64539052) is ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate.
What is the SMILES notation for ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate?
The canonical SMILES for ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate is CCOC(=O)CC(c1ccc(Cl)c(F)c1)N(C)C.
What is the InChIKey of ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate?
The InChIKey is BSGSCZGVBABILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-4-18-13(17)8-12(16(2)3)9-5-6-10(14)11(15)7-9/h5-7,12H,4,8H2,1-3H3.
What are the key properties of ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate?
ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate has a molecular weight of 273.74 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate is sourced from PubChem (CID 64539052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).