3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline

C16H16F3NO — CID 62809328

IUPAC3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline
SMILESCCC(Nc1cc(F)c(F)c(F)c1)c1ccc(OC)cc1
InChIInChI=1S/C16H16F3NO/c1-3-15(10-4-6-12(21-2)7-5-10)20-11-8-13(17)16(19)14(18)9-11/h4-9,15,20H,3H2,1-2H3
InChIKeyUAQJAXPGOZLVFM-UHFFFAOYSA-N
MW295.30 g/mol
LogP4.68
Rot. Bonds5

About 3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline

3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline (PubChem CID 62809328) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline
PubChem CID62809328
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline
SMILESCCC(Nc1cc(F)c(F)c(F)c1)c1ccc(OC)cc1
InChIInChI=1S/C16H16F3NO/c1-3-15(10-4-6-12(21-2)7-5-10)20-11-8-13(17)16(19)14(18)9-11/h4-9,15,20H,3H2,1-2H3
InChIKeyUAQJAXPGOZLVFM-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 43721457
3-methoxy-N-[1-(4-methoxyphenyl)propyl]aniline
CID 43196395
2,6-difluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 43123944
4-fluoro-N-[1-(4-methoxyphenyl)propyl]-2-methylaniline
CID 43097522
4-methoxy-N-[1-(3-methoxyphenyl)propyl]aniline
CID 46204143
2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 107598084
3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83058996
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652514
3,4,5-trifluoro-N-(4-methoxyphenyl)aniline
CID 52951070
1-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)propan-1-amine
CID 60697408
N-[1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)propan-1-amine
CID 43180837
N-[1-(4-methoxyphenyl)propyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732686

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline?
The IUPAC name of 3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline (CID 62809328) is 3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline.
What is the SMILES notation for 3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline?
The canonical SMILES for 3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline is CCC(Nc1cc(F)c(F)c(F)c1)c1ccc(OC)cc1.
What is the InChIKey of 3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline?
The InChIKey is UAQJAXPGOZLVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-3-15(10-4-6-12(21-2)7-5-10)20-11-8-13(17)16(19)14(18)9-11/h4-9,15,20H,3H2,1-2H3.
What are the key properties of 3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline?
3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline has a molecular weight of 295.30 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline is sourced from PubChem (CID 62809328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).