2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline

C10H11F4NO2 — CID 125499554

IUPAC2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline
SMILESCCO[C@@H](Oc1cc(F)ccc1N)C(F)(F)F
InChIInChI=1S/C10H11F4NO2/c1-2-16-9(10(12,13)14)17-8-5-6(11)3-4-7(8)15/h3-5,9H,2,15H2,1H3/t9-/m0/s1
InChIKeyBIQVPJOCELPXAJ-VIFPVBQESA-N
MW253.19 g/mol
LogP2.71
Rot. Bonds4

About 2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline

2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline (PubChem CID 125499554) has the molecular formula C10H11F4NO2 and a molecular weight of 253.19 g/mol. Its IUPAC name is 2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline
PubChem CID125499554
Molecular FormulaC10H11F4NO2
Molecular Weight253.19 g/mol
Exact Mass253.07
IUPAC Name2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline
SMILESCCO[C@@H](Oc1cc(F)ccc1N)C(F)(F)F
InChIInChI=1S/C10H11F4NO2/c1-2-16-9(10(12,13)14)17-8-5-6(11)3-4-7(8)15/h3-5,9H,2,15H2,1H3/t9-/m0/s1
InChIKeyBIQVPJOCELPXAJ-VIFPVBQESA-N
XLogP2.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-difluoropropan-2-yloxy)-4-fluoroaniline
CID 58413286
(2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluoro-5-(trifluoromethyl)hexan-3-one
CID 162053244
2-(2-amino-5-fluorophenoxy)propane-1,3-diol
CID 117095564
2-(2-amino-5-fluorophenoxy)butanoic acid
CID 64669488
4-fluoro-2-(2-methylbutan-2-yloxy)aniline
CID 62377670
(2R)-2-(2-amino-5-fluorophenoxy)-6,6,6-trifluorohexan-3-one
CID 153210712
4-fluoro-2-[(2R)-1-methoxyhexan-2-yl]oxyaniline
CID 145312390
(3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 129322807
2-(2-amino-2-methylpropoxy)-4-fluoroaniline
CID 117095575
2-[(6-ethoxy-2-pyridinyl)oxy]-4-fluoroaniline
CID 63591670
2-ethoxy-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)aniline
CID 102721653
4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline
CID 66274535

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline?
The IUPAC name of 2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline (CID 125499554) is 2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline.
What is the SMILES notation for 2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline?
The canonical SMILES for 2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline is CCO[C@@H](Oc1cc(F)ccc1N)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline?
The InChIKey is BIQVPJOCELPXAJ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11F4NO2/c1-2-16-9(10(12,13)14)17-8-5-6(11)3-4-7(8)15/h3-5,9H,2,15H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline?
2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline has a molecular weight of 253.19 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-ethoxy-2,2,2-trifluoroethoxy]-4-fluoroaniline is sourced from PubChem (CID 125499554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).