3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid

C14H17ClF3NO5 — CID 139017041

IUPAC3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cl)cc1CCNCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16ClNO3.C2HF3O2/c1-17-11-3-2-10(13)8-9(11)4-6-14-7-5-12(15)16;3-2(4,5)1(6)7/h2-3,8,14H,4-7H2,1H3,(H,15,16);(H,6,7)
InChIKeyJRRDNZAFICDABZ-UHFFFAOYSA-N
MW371.74 g/mol
LogP2.59
Rot. Bonds7

About 3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 139017041) has the molecular formula C14H17ClF3NO5 and a molecular weight of 371.74 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID139017041
Molecular FormulaC14H17ClF3NO5
Molecular Weight371.74 g/mol
Exact Mass371.07
IUPAC Name3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cl)cc1CCNCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16ClNO3.C2HF3O2/c1-17-11-3-2-10(13)8-9(11)4-6-14-7-5-12(15)16;3-2(4,5)1(6)7/h2-3,8,14H,4-7H2,1H3,(H,15,16);(H,6,7)
InChIKeyJRRDNZAFICDABZ-UHFFFAOYSA-N
XLogP2.59
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-methoxyphenyl)ethylcarbamic acid
CID 115171089
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
N-(2-chloroethyl)-2-(5-chloro-2-methoxyphenyl)ethanamine
CID 115215017
2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol
CID 115224188
4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid
CID 116839842
4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597
2-[3-(5-chloro-2-methoxyphenyl)propanoylamino]acetic acid
CID 82043100
2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112519079
1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine
CID 115199496
N-[2-(5-chloro-2-methoxyphenyl)ethyl]pentanamide
CID 110787710
3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 84704416
3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
CID 61010059

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 139017041) is 3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid is COc1ccc(Cl)cc1CCNCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JRRDNZAFICDABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3.C2HF3O2/c1-17-11-3-2-10(13)8-9(11)4-6-14-7-5-12(15)16;3-2(4,5)1(6)7/h2-3,8,14H,4-7H2,1H3,(H,15,16);(H,6,7).
What are the key properties of 3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 371.74 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139017041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).