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

C23H22F3NO2 — CID 58007705

IUPAC2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESNc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCCCCc1ccccc1
InChIInChI=1S/C23H22F3NO2/c24-23(25,26)29-20-12-9-18(10-13-20)19-11-14-22(21(27)16-19)28-15-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-14,16H,4-5,8,15,27H2
InChIKeyUWYJFNWZCDPICX-UHFFFAOYSA-N
MW401.43 g/mol
LogP6.24
Rot. Bonds8

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

2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 58007705) has the molecular formula C23H22F3NO2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID58007705
Molecular FormulaC23H22F3NO2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESNc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCCCCc1ccccc1
InChIInChI=1S/C23H22F3NO2/c24-23(25,26)29-20-12-9-18(10-13-20)19-11-14-22(21(27)16-19)28-15-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-14,16H,4-5,8,15,27H2
InChIKeyUWYJFNWZCDPICX-UHFFFAOYSA-N
XLogP6.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 59820872
(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
N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58008304
5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate
CID 58007942
2-phenylmethoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171921767
methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58007671
2-butoxy-5-phenylaniline
CID 54853554
2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008111
3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008091
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene
CID 102208232

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline (CID 58007705) is 2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline is Nc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCCCCc1ccccc1.
What is the InChIKey of 2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is UWYJFNWZCDPICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO2/c24-23(25,26)29-20-12-9-18(10-13-20)19-11-14-22(21(27)16-19)28-15-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-14,16H,4-5,8,15,27H2.
What are the key properties of 2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline?
2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 401.43 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 58007705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).