N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline

C11H13F4NO2 — CID 162583587

IUPACN-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline
SMILESCCOC(Nc1ccc(OC)c(F)c1)C(F)(F)F
InChIInChI=1S/C11H13F4NO2/c1-3-18-10(11(13,14)15)16-7-4-5-9(17-2)8(12)6-7/h4-6,10,16H,3H2,1-2H3
InChIKeyJVEZERXAAGFMGG-UHFFFAOYSA-N
MW267.22 g/mol
LogP3.17
Rot. Bonds5

About N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline

N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline (PubChem CID 162583587) has the molecular formula C11H13F4NO2 and a molecular weight of 267.22 g/mol. Its IUPAC name is N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline
PubChem CID162583587
Molecular FormulaC11H13F4NO2
Molecular Weight267.22 g/mol
Exact Mass267.09
IUPAC NameN-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline
SMILESCCOC(Nc1ccc(OC)c(F)c1)C(F)(F)F
InChIInChI=1S/C11H13F4NO2/c1-3-18-10(11(13,14)15)16-7-4-5-9(17-2)8(12)6-7/h4-6,10,16H,3H2,1-2H3
InChIKeyJVEZERXAAGFMGG-UHFFFAOYSA-N
XLogP3.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-methoxy-N-undecan-6-ylaniline
CID 43775903
3-fluoro-N-heptan-3-yl-4-methoxyaniline
CID 63944319
N-(1-cyclopropylpropyl)-3-fluoro-4-methoxyaniline
CID 64918809
3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline
CID 115917448
3-fluoro-4-methoxy-N-methylaniline
CID 21307269
2-ethoxy-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 53276116
(2S)-2-ethoxy-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 95001932
N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline
CID 93292866
2-(3-fluoro-4-methoxyanilino)-N-propylpropanamide
CID 43380767
3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115917453
3-fluoro-4-methoxy-N-(1-phenylpentyl)aniline
CID 43775902
N-[1-(2,4-dichlorophenyl)propyl]-3-fluoro-4-methoxyaniline
CID 43503453

Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline?
The IUPAC name of N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline (CID 162583587) is N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline.
What is the SMILES notation for N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline?
The canonical SMILES for N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline is CCOC(Nc1ccc(OC)c(F)c1)C(F)(F)F.
What is the InChIKey of N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline?
The InChIKey is JVEZERXAAGFMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO2/c1-3-18-10(11(13,14)15)16-7-4-5-9(17-2)8(12)6-7/h4-6,10,16H,3H2,1-2H3.
What are the key properties of N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline?
N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline has a molecular weight of 267.22 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-methoxyaniline is sourced from PubChem (CID 162583587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).