3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline

C30H36F3NO2 — CID 58008091

IUPAC3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline
SMILESCCCCCCCOc1cc(NCCCCc2ccccc2)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H36F3NO2/c1-2-3-4-5-11-22-35-29-23-26(34-21-10-9-14-24-12-7-6-8-13-24)17-20-28(29)25-15-18-27(19-16-25)36-30(31,32)33/h6-8,12-13,15-20,23,34H,2-5,9-11,14,21-22H2,1H3
InChIKeyVGHBZQRZUDGNFD-UHFFFAOYSA-N
MW499.62 g/mol
LogP9.04
Rot. Bonds15

About 3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline

3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 58008091) has the molecular formula C30H36F3NO2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID58008091
Molecular FormulaC30H36F3NO2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline
SMILESCCCCCCCOc1cc(NCCCCc2ccccc2)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H36F3NO2/c1-2-3-4-5-11-22-35-29-23-26(34-21-10-9-14-24-12-7-6-8-13-24)17-20-28(29)25-15-18-27(19-16-25)36-30(31,32)33/h6-8,12-13,15-20,23,34H,2-5,9-11,14,21-22H2,1H3
InChIKeyVGHBZQRZUDGNFD-UHFFFAOYSA-N
XLogP9.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 59.04
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

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
N-heptyl-4-(trifluoromethoxy)aniline
CID 43129251
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
3-hexoxy-N-(3-phenylpropyl)aniline
CID 54800266
2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58007705
methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58008136
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
2-[2-[4-(4-hexylphenyl)phenyl]-5-methoxyphenoxy]ethanamine
CID 138570571
2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527

Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline (CID 58008091) is 3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline is CCCCCCCOc1cc(NCCCCc2ccccc2)ccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is VGHBZQRZUDGNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3NO2/c1-2-3-4-5-11-22-35-29-23-26(34-21-10-9-14-24-12-7-6-8-13-24)17-20-28(29)25-15-18-27(19-16-25)36-30(31,32)33/h6-8,12-13,15-20,23,34H,2-5,9-11,14,21-22H2,1H3.
What are the key properties of 3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline?
3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 499.62 g/mol, XLogP of 9.04, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 58008091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).