N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline

C21H17F4NO2 — CID 4663581

IUPACN-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline
SMILESFc1ccc(COc2ccc(CNc3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C21H17F4NO2/c22-17-5-1-16(2-6-17)14-27-19-9-3-15(4-10-19)13-26-18-7-11-20(12-8-18)28-21(23,24)25/h1-12,26H,13-14H2
InChIKeyYNVLHKWRLJCHJM-UHFFFAOYSA-N
MW391.36 g/mol
LogP5.92
Rot. Bonds7

About N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline

N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline (PubChem CID 4663581) has the molecular formula C21H17F4NO2 and a molecular weight of 391.36 g/mol. Its IUPAC name is N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline
PubChem CID4663581
Molecular FormulaC21H17F4NO2
Molecular Weight391.36 g/mol
Exact Mass391.12
IUPAC NameN-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline
SMILESFc1ccc(COc2ccc(CNc3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C21H17F4NO2/c22-17-5-1-16(2-6-17)14-27-19-9-3-15(4-10-19)13-26-18-7-11-20(12-8-18)28-21(23,24)25/h1-12,26H,13-14H2
InChIKeyYNVLHKWRLJCHJM-UHFFFAOYSA-N
XLogP5.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.36
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126204323
4-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 1133337
3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 126117644
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
4-ethoxy-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126125748
[4-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methanol
CID 115969593
N-[(4-fluorophenyl)methyl]-4-(methoxymethyl)aniline
CID 83961111
N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 28557600
N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 63422535
3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 28938361
4-[2-(dimethylamino)ethoxy]-N-[(4-fluorophenyl)methyl]aniline
CID 60942297

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline (CID 4663581) is N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline is Fc1ccc(COc2ccc(CNc3ccc(OC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is YNVLHKWRLJCHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO2/c22-17-5-1-16(2-6-17)14-27-19-9-3-15(4-10-19)13-26-18-7-11-20(12-8-18)28-21(23,24)25/h1-12,26H,13-14H2.
What are the key properties of N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline?
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 391.36 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 4663581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).