ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate

C13H16ClF3N2O2 — CID 107196441

IUPACethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NCCCC(F)(F)F
InChIInChI=1S/C13H16ClF3N2O2/c1-2-21-12(20)9-6-8(18)7-10(14)11(9)19-5-3-4-13(15,16)17/h6-7,19H,2-5,18H2,1H3
InChIKeyQWLIMJRVQUXOKZ-UHFFFAOYSA-N
MW324.73 g/mol
LogP3.85
Rot. Bonds6

About ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate

ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate (PubChem CID 107196441) has the molecular formula C13H16ClF3N2O2 and a molecular weight of 324.73 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate
PubChem CID107196441
Molecular FormulaC13H16ClF3N2O2
Molecular Weight324.73 g/mol
Exact Mass324.09
IUPAC Nameethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NCCCC(F)(F)F
InChIInChI=1S/C13H16ClF3N2O2/c1-2-21-12(20)9-6-8(18)7-10(14)11(9)19-5-3-4-13(15,16)17/h6-7,19H,2-5,18H2,1H3
InChIKeyQWLIMJRVQUXOKZ-UHFFFAOYSA-N
XLogP3.85
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 107196669
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
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ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate
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methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate
CID 107195482
ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
CID 106407271
ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
CID 107196790
5-amino-3-chloro-2-(ethylamino)benzamide
CID 107192494
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372
ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate (CID 107196441) is ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate is CCOC(=O)c1cc(N)cc(Cl)c1NCCCC(F)(F)F.
What is the InChIKey of ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate?
The InChIKey is QWLIMJRVQUXOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2/c1-2-21-12(20)9-6-8(18)7-10(14)11(9)19-5-3-4-13(15,16)17/h6-7,19H,2-5,18H2,1H3.
What are the key properties of ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate?
ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate has a molecular weight of 324.73 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate is sourced from PubChem (CID 107196441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).