4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline

C16H15ClF3NO — CID 91510747

IUPAC4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline
SMILESCCOC(c1ccc(N)cc1)(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H15ClF3NO/c1-2-22-15(16(18,19)20,11-3-7-13(17)8-4-11)12-5-9-14(21)10-6-12/h3-10H,2,21H2,1H3
InChIKeyZXURBVBISUKBAY-UHFFFAOYSA-N
MW329.75 g/mol
LogP4.76
Rot. Bonds4

About 4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline

4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline (PubChem CID 91510747) has the molecular formula C16H15ClF3NO and a molecular weight of 329.75 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline
PubChem CID91510747
Molecular FormulaC16H15ClF3NO
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC Name4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline
SMILESCCOC(c1ccc(N)cc1)(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H15ClF3NO/c1-2-22-15(16(18,19)20,11-3-7-13(17)8-4-11)12-5-9-14(21)10-6-12/h3-10H,2,21H2,1H3
InChIKeyZXURBVBISUKBAY-UHFFFAOYSA-N
XLogP4.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 54.76
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

4-(1,1,1-Trifluoro-2-methoxypropan-2-yl)aniline
CID 89003997
1-[(S)-(4-chlorophenyl)-(trifluoromethoxy)methyl]-4-nitrobenzene
CID 134961286
4-[1,1,1,3,3,3-Hexafluoro-2-(2-methoxyethoxy)propan-2-yl]aniline
CID 21959611
(E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol
CID 23131626
1-(4-Amino-3-methylphenyl)-1-(4-chlorophenyl)-2,2,2-trifluoroethanol
CID 23131631
4-[1-(4-Chlorophenyl)-2,2,2-trifluoro-1-methoxyethyl]-2-methylaniline
CID 23131641
4-(2,2,2-Trifluoro-1-methoxy-1-trifluoromethyl-ethyl)-phenylamine
CID 57597434
4-[1,1,1-Trifluoro-2-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]aniline
CID 66683770
4-{1-(4-Chlorophenyl)-2,2,2-trifluoro-1-[(trimethylsilyl)-oxy]ethyl}aniline
CID 67172414
1-(4-Amino-3-methylphenyl)-3-(4-chlorophenyl)-1-trifluoromethyl-2-propen-1-ol
CID 69334175
4-[4-(4-Chlorophenyl)-2-trifluoromethyl-1,3-dioxolan-2-yl]-2-methylaniline
CID 69716142
4-[2-(4-chlorophenyl)-5-(trifluoromethyl)-4H-1,3-oxazol-5-yl]-2-methylaniline
CID 69723482

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline?
The IUPAC name of 4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline (CID 91510747) is 4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline?
The canonical SMILES for 4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline is CCOC(c1ccc(N)cc1)(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline?
The InChIKey is ZXURBVBISUKBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO/c1-2-22-15(16(18,19)20,11-3-7-13(17)8-4-11)12-5-9-14(21)10-6-12/h3-10H,2,21H2,1H3.
What are the key properties of 4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline?
4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline has a molecular weight of 329.75 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-1-ethoxy-2,2,2-trifluoroethyl]aniline is sourced from PubChem (CID 91510747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).