3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid

C13H17ClFNO2 — CID 14375

IUPAC3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(N(CCF)CCCl)c1
InChIInChI=1S/C13H17ClFNO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10H,4-9H2,(H,17,18)
InChIKeyRQGPUUZYEPQVLC-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.72
Rot. Bonds8

About 3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid

3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid (PubChem CID 14375) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is 3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid
PubChem CID14375
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Name3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(N(CCF)CCCl)c1
InChIInChI=1S/C13H17ClFNO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10H,4-9H2,(H,17,18)
InChIKeyRQGPUUZYEPQVLC-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[3-[acetyl(methyl)amino]phenyl]propanoic acid
CID 28760016
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
N-(2-chloroethyl)-N-(2-phenylethyl)aniline
CID 54214793
3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid
CID 10086412
2-[N-(2-fluoroethyl)anilino]acetic acid
CID 80695763
(Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid
CID 5357697
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
lanthanum;3-phenylpropanoic acid
CID 174887955
3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid
CID 102330963
3-[3-[ethyl(quinolin-2-yl)amino]phenyl]propanoic acid
CID 126842976
3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
CID 59509204
3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758615

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid (CID 14375) is 3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid is O=C(O)CCc1cccc(N(CCF)CCCl)c1.
What is the InChIKey of 3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid?
The InChIKey is RQGPUUZYEPQVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10H,4-9H2,(H,17,18).
What are the key properties of 3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid?
3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid has a molecular weight of 273.74 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 14375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).