ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate

C19H19F3N2O5 — CID 12877485

IUPACethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19F3N2O5/c1-3-17(18(25)28-4-2)29-14-8-6-13(7-9-14)23-15-10-5-12(19(20,21)22)11-16(15)24(26)27/h5-11,17,23H,3-4H2,1-2H3
InChIKeyLUBUOQCDUBVZPY-UHFFFAOYSA-N
MW412.36 g/mol
LogP5.08
Rot. Bonds8

About ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate

ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate (PubChem CID 12877485) has the molecular formula C19H19F3N2O5 and a molecular weight of 412.36 g/mol. Its IUPAC name is ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate
PubChem CID12877485
Molecular FormulaC19H19F3N2O5
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Nameethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19F3N2O5/c1-3-17(18(25)28-4-2)29-14-8-6-13(7-9-14)23-15-10-5-12(19(20,21)22)11-16(15)24(26)27/h5-11,17,23H,3-4H2,1-2H3
InChIKeyLUBUOQCDUBVZPY-UHFFFAOYSA-N
XLogP5.08
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol
CID 47084473
2-[4-[2-nitro-4-(2,2,2-trifluoroethyl)anilino]phenoxy]hexanoic acid
CID 70520881
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
(4-propanoylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7611719
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide
CID 106111799
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate?
The IUPAC name of ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate (CID 12877485) is ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate.
What is the SMILES notation for ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate?
The canonical SMILES for ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate is CCOC(=O)C(CC)Oc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate?
The InChIKey is LUBUOQCDUBVZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5/c1-3-17(18(25)28-4-2)29-14-8-6-13(7-9-14)23-15-10-5-12(19(20,21)22)11-16(15)24(26)27/h5-11,17,23H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate?
ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate has a molecular weight of 412.36 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate is sourced from PubChem (CID 12877485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).