ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate

C14H19F3N2O2 — CID 115521859

IUPACethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
SMILESCCOC(=O)c1ccc(NCCCCC(F)(F)F)c(N)c1
InChIInChI=1S/C14H19F3N2O2/c1-2-21-13(20)10-5-6-12(11(18)9-10)19-8-4-3-7-14(15,16)17/h5-6,9,19H,2-4,7-8,18H2,1H3
InChIKeyWCPHGFTVDDBEHD-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.59
Rot. Bonds7

About ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate

ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate (PubChem CID 115521859) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
PubChem CID115521859
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Nameethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
SMILESCCOC(=O)c1ccc(NCCCCC(F)(F)F)c(N)c1
InChIInChI=1S/C14H19F3N2O2/c1-2-21-13(20)10-5-6-12(11(18)9-10)19-8-4-3-7-14(15,16)17/h5-6,9,19H,2-4,7-8,18H2,1H3
InChIKeyWCPHGFTVDDBEHD-UHFFFAOYSA-N
XLogP3.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.59
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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ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate
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ethyl 3-amino-4-(tert-butylamino)benzoate
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ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
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ethyl 3-amino-4-(benzylamino)benzoate
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methyl 3-amino-4-(3-ethoxypropylamino)benzoate
CID 61305858
ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240801
ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
CID 82777038
ethyl 3-amino-4-[(3-chlorophenyl)methylamino]benzoate
CID 62532277
ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate
CID 65245847
ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate
CID 79040244

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate?
The IUPAC name of ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate (CID 115521859) is ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate is CCOC(=O)c1ccc(NCCCCC(F)(F)F)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate?
The InChIKey is WCPHGFTVDDBEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-2-21-13(20)10-5-6-12(11(18)9-10)19-8-4-3-7-14(15,16)17/h5-6,9,19H,2-4,7-8,18H2,1H3.
What are the key properties of ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate?
ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate has a molecular weight of 304.31 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate is sourced from PubChem (CID 115521859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).