3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine

C13H17F4NO — CID 102747179

IUPAC3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO/c1-9(2)18-6-3-7-19-10-4-5-12(14)11(8-10)13(15,16)17/h4-5,8-9,18H,3,6-7H2,1-2H3
InChIKeyWZVISZBOUUMDSZ-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.61
Rot. Bonds6

About 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine

3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine (PubChem CID 102747179) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine
PubChem CID102747179
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO/c1-9(2)18-6-3-7-19-10-4-5-12(14)11(8-10)13(15,16)17/h4-5,8-9,18H,3,6-7H2,1-2H3
InChIKeyWZVISZBOUUMDSZ-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]pentan-2-amine
CID 102747632
2,2,2-trifluoro-N-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]ethanamine
CID 102747534
2-ethoxy-N-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]ethanamine
CID 102747527
N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 62348983
4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747039
2-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-methyl-N-propan-2-ylbutan-1-amine
CID 102747422
N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 29080754
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N,2-dimethylpropan-1-amine
CID 102747245
4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747048
6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710554
5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide
CID 102747160
3-(3-ethoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 2296967

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine (CID 102747179) is 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine is CC(C)NCCCOc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine?
The InChIKey is WZVISZBOUUMDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-9(2)18-6-3-7-19-10-4-5-12(14)11(8-10)13(15,16)17/h4-5,8-9,18H,3,6-7H2,1-2H3.
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine?
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine has a molecular weight of 279.28 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 102747179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).