N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline

C27H30F3NO2 — CID 59820876

IUPACN-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline
SMILESCCCOc1ccc(NCc2ccc(C(C)(C)C)cc2)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H30F3NO2/c1-5-16-32-25-15-12-22(31-18-19-6-10-21(11-7-19)26(2,3)4)17-24(25)20-8-13-23(14-9-20)33-27(28,29)30/h6-15,17,31H,5,16,18H2,1-4H3
InChIKeyYAXRLWSTJUQJNH-UHFFFAOYSA-N
MW457.54 g/mol
LogP7.95
Rot. Bonds8

About N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline

N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 59820876) has the molecular formula C27H30F3NO2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID59820876
Molecular FormulaC27H30F3NO2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC NameN-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline
SMILESCCCOc1ccc(NCc2ccc(C(C)(C)C)cc2)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H30F3NO2/c1-5-16-32-25-15-12-22(31-18-19-6-10-21(11-7-19)26(2,3)4)17-24(25)20-8-13-23(14-9-20)33-27(28,29)30/h6-15,17,31H,5,16,18H2,1-4H3
InChIKeyYAXRLWSTJUQJNH-UHFFFAOYSA-N
XLogP7.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 57.95
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

N-[(4-tert-butylphenyl)methyl]-4-chloro-3-[4-(trifluoromethoxy)phenyl]aniline
CID 59820837
N-[(4-tert-butylphenyl)methyl]-4-chloro-2-[4-(trifluoromethoxy)phenyl]aniline
CID 59820940
2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 59820872
3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 63463129
N-[(4-aminophenyl)methyl]-3,4-dipropoxyaniline
CID 83961553
3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008091
3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 28938361
4-propoxy-3-[4-(trifluoromethyl)phenyl]aniline
CID 143655981
1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol
CID 58007699
2-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-4-amine
CID 80523929
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline (CID 59820876) is N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline is CCCOc1ccc(NCc2ccc(C(C)(C)C)cc2)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is YAXRLWSTJUQJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO2/c1-5-16-32-25-15-12-22(31-18-19-6-10-21(11-7-19)26(2,3)4)17-24(25)20-8-13-23(14-9-20)33-27(28,29)30/h6-15,17,31H,5,16,18H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline?
N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 457.54 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 59820876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).