3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline

C15H13F4NO — CID 102746962

IUPAC3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline
SMILESCC(Oc1ccc(F)c(C(F)(F)F)c1)c1cccc(N)c1
InChIInChI=1S/C15H13F4NO/c1-9(10-3-2-4-11(20)7-10)21-12-5-6-14(16)13(8-12)15(17,18)19/h2-9H,20H2,1H3
InChIKeyLJSMVRYAWFBBHT-UHFFFAOYSA-N
MW299.27 g/mol
LogP4.57
Rot. Bonds3

About 3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline

3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline (PubChem CID 102746962) has the molecular formula C15H13F4NO and a molecular weight of 299.27 g/mol. Its IUPAC name is 3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline.

Molecular Properties

Compound Name3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline
PubChem CID102746962
Molecular FormulaC15H13F4NO
Molecular Weight299.27 g/mol
Exact Mass299.09
IUPAC Name3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline
SMILESCC(Oc1ccc(F)c(C(F)(F)F)c1)c1cccc(N)c1
InChIInChI=1S/C15H13F4NO/c1-9(10-3-2-4-11(20)7-10)21-12-5-6-14(16)13(8-12)15(17,18)19/h2-9H,20H2,1H3
InChIKeyLJSMVRYAWFBBHT-UHFFFAOYSA-N
XLogP4.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-chlorophenoxy)ethyl]aniline
CID 61263691
3-[1-(3-bromophenoxy)ethyl]aniline
CID 61263689
3-[1-(3-bromo-5-fluorophenoxy)ethyl]aniline
CID 81322603
4-(difluoromethoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 71669364
3-[1-(1,1,1-trifluoropropan-2-yloxy)ethyl]aniline
CID 66275415
4-[1-[3-(oxan-2-yloxy)phenyl]ethoxy]-2-(trifluoromethyl)aniline
CID 89382576
1-chloro-3-[1-[3-(trifluoromethyl)phenoxy]ethyl]benzene
CID 174048079
3-(1-pyridin-3-ylethoxy)aniline
CID 82036967
[4-fluoro-3-(trifluoromethyl)phenyl]-(3-methylphenyl)methanamine
CID 115790064
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171261836
3-[1-(2-chloro-4-fluorophenoxy)ethyl]aniline
CID 61263144
3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]aniline
CID 89088484

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline?
The IUPAC name of 3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline (CID 102746962) is 3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline.
What is the SMILES notation for 3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline?
The canonical SMILES for 3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline is CC(Oc1ccc(F)c(C(F)(F)F)c1)c1cccc(N)c1.
What is the InChIKey of 3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline?
The InChIKey is LJSMVRYAWFBBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4NO/c1-9(10-3-2-4-11(20)7-10)21-12-5-6-14(16)13(8-12)15(17,18)19/h2-9H,20H2,1H3.
What are the key properties of 3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline?
3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline has a molecular weight of 299.27 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline is sourced from PubChem (CID 102746962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).