3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline

C29H24F6N2O2 — CID 154365933

IUPAC3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline
SMILESNc1cccc(C(Oc2ccccc2)C(C(Oc2ccccc2)c2cccc(N)c2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C29H24F6N2O2/c30-28(31,32)27(29(33,34)35,25(19-9-7-11-21(36)17-19)38-23-13-3-1-4-14-23)26(20-10-8-12-22(37)18-20)39-24-15-5-2-6-16-24/h1-18,25-26H,36-37H2
InChIKeyJSGSRLXOBFLZRQ-UHFFFAOYSA-N
MW546.51 g/mol
LogP7.90
Rot. Bonds8

About 3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline

3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline (PubChem CID 154365933) has the molecular formula C29H24F6N2O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is 3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline.

Molecular Properties

Compound Name3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline
PubChem CID154365933
Molecular FormulaC29H24F6N2O2
Molecular Weight546.51 g/mol
Exact Mass546.17
IUPAC Name3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline
SMILESNc1cccc(C(Oc2ccccc2)C(C(Oc2ccccc2)c2cccc(N)c2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C29H24F6N2O2/c30-28(31,32)27(29(33,34)35,25(19-9-7-11-21(36)17-19)38-23-13-3-1-4-14-23)26(20-10-8-12-22(37)18-20)39-24-15-5-2-6-16-24/h1-18,25-26H,36-37H2
InChIKeyJSGSRLXOBFLZRQ-UHFFFAOYSA-N
XLogP7.90
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,2-trifluoro-1-methoxyethyl)aniline
CID 68987189
3-(1,2,2,3,3,3-hexafluoropropoxy)aniline
CID 175221453
3-(1,2,2,2-tetrafluoroethyl)aniline
CID 83854117
3-(1-amino-2,2,2-trifluoroethyl)aniline
CID 55273208
3-[2-(4-fluoropiperidin-4-yl)-1-phenoxyethyl]aniline
CID 67461773
3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline
CID 68854746
3-[1-(1,1,1-trifluoropropan-2-yloxy)ethyl]aniline
CID 66275415
3-(3-aminophenoxy)-1,1,1-trifluoropropan-2-ol
CID 63901721
3-(3-phenoxyphenoxy)aniline
CID 68727404
3-[1-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]aniline
CID 102746962
1-(3-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]ethanol
CID 106695922
3-[1-(3-bromophenoxy)ethyl]aniline
CID 61263689

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline?
The IUPAC name of 3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline (CID 154365933) is 3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline.
What is the SMILES notation for 3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline?
The canonical SMILES for 3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline is Nc1cccc(C(Oc2ccccc2)C(C(Oc2ccccc2)c2cccc(N)c2)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline?
The InChIKey is JSGSRLXOBFLZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N2O2/c30-28(31,32)27(29(33,34)35,25(19-9-7-11-21(36)17-19)38-23-13-3-1-4-14-23)26(20-10-8-12-22(37)18-20)39-24-15-5-2-6-16-24/h1-18,25-26H,36-37H2.
What are the key properties of 3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline?
3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline has a molecular weight of 546.51 g/mol, XLogP of 7.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline is sourced from PubChem (CID 154365933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).