N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline

C27H30F3NO2 — CID 58008304

IUPACN-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCCCCNc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCCCCc1ccccc1
InChIInChI=1S/C27H30F3NO2/c1-2-3-18-31-25-20-23(22-12-15-24(16-13-22)33-27(28,29)30)14-17-26(25)32-19-8-7-11-21-9-5-4-6-10-21/h4-6,9-10,12-17,20,31H,2-3,7-8,11,18-19H2,1H3
InChIKeyIBVMOUDXGYCNGI-UHFFFAOYSA-N
MW457.54 g/mol
LogP7.87
Rot. Bonds12

About N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline

N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 58008304) has the molecular formula C27H30F3NO2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound NameN-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID58008304
Molecular FormulaC27H30F3NO2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC NameN-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCCCCNc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCCCCc1ccccc1
InChIInChI=1S/C27H30F3NO2/c1-2-3-18-31-25-20-23(22-12-15-24(16-13-22)33-27(28,29)30)14-17-26(25)32-19-8-7-11-21-9-5-4-6-10-21/h4-6,9-10,12-17,20,31H,2-3,7-8,11,18-19H2,1H3
InChIKeyIBVMOUDXGYCNGI-UHFFFAOYSA-N
XLogP7.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate
CID 58007942
3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008091
2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58007705
methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58007671
(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58007659
(E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008126
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58008136
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007958
2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008111
methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58008071
2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 59820872

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline (CID 58008304) is N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline is CCCCNc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCCCCc1ccccc1.
What is the InChIKey of N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is IBVMOUDXGYCNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO2/c1-2-3-18-31-25-20-23(22-12-15-24(16-13-22)33-27(28,29)30)14-17-26(25)32-19-8-7-11-21-9-5-4-6-10-21/h4-6,9-10,12-17,20,31H,2-3,7-8,11,18-19H2,1H3.
What are the key properties of N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline?
N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 457.54 g/mol, XLogP of 7.87, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 58008304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).