1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine

C22H27F4NO2 — CID 91102130

IUPAC1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine
SMILESCCC(C)OCC(C)NCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C22H27F4NO2/c1-4-16(3)28-13-15(2)27-12-18-8-9-20(11-21(18)23)29-14-17-6-5-7-19(10-17)22(24,25)26/h5-11,15-16,27H,4,12-14H2,1-3H3
InChIKeyBDRZAEDPQQJKSB-UHFFFAOYSA-N
MW413.46 g/mol
LogP5.72
Rot. Bonds10

About 1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine

1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine (PubChem CID 91102130) has the molecular formula C22H27F4NO2 and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine
PubChem CID91102130
Molecular FormulaC22H27F4NO2
Molecular Weight413.46 g/mol
Exact Mass413.20
IUPAC Name1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine
SMILESCCC(C)OCC(C)NCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C22H27F4NO2/c1-4-16(3)28-13-15(2)27-12-18-8-9-20(11-21(18)23)29-14-17-6-5-7-19(10-17)22(24,25)26/h5-11,15-16,27H,4,12-14H2,1-3H3
InChIKeyBDRZAEDPQQJKSB-UHFFFAOYSA-N
XLogP5.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 131682
Priralfinamide
CID 5745207
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CID 5487407
2-({[2-(Difluoromethoxy)phenyl]methyl}amino)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
CID 23647922
2-{[(2-Methoxyphenyl)methyl]amino}-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
CID 23647923
2-({[2-(Prop-2-en-1-yloxy)phenyl]methyl}amino)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
CID 23647924
[3-(4-Fluoro-phenoxy)-propyl]-(2-p-tolyloxy-ethyl)-amine
CID 10447709
N-[[3-(cyclopenten-1-yl)phenyl]methyl]-2-(2-propan-2-yloxyphenoxy)ethanamine
CID 16109496
(2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine
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CID 887507
(4-Fluorobenzyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2846620
(R)-1-(3-fluorophenyl)-N-((6-methoxy-4''-(trifluoromethyl)biphenyl-3-yl)methyl)ethanamine
CID 10408861

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of 1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine (CID 91102130) is 1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for 1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for 1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine is CCC(C)OCC(C)NCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1F.
What is the InChIKey of 1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine?
The InChIKey is BDRZAEDPQQJKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4NO2/c1-4-16(3)28-13-15(2)27-12-18-8-9-20(11-21(18)23)29-14-17-6-5-7-19(10-17)22(24,25)26/h5-11,15-16,27H,4,12-14H2,1-3H3.
What are the key properties of 1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine?
1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine has a molecular weight of 413.46 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 91102130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).