(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine

C19H21F4NO2 — CID 59451765

IUPAC(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine
SMILESCOC[C@H](C)NCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C19H21F4NO2/c1-13(11-25-2)24-10-15-6-7-17(9-18(15)20)26-12-14-4-3-5-16(8-14)19(21,22)23/h3-9,13,24H,10-12H2,1-2H3/t13-/m0/s1
InChIKeyLMVBUOGFGCIVJM-ZDUSSCGKSA-N
MW371.37 g/mol
LogP4.55
Rot. Bonds8

About (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine

(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine (PubChem CID 59451765) has the molecular formula C19H21F4NO2 and a molecular weight of 371.37 g/mol. Its IUPAC name is (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine
PubChem CID59451765
Molecular FormulaC19H21F4NO2
Molecular Weight371.37 g/mol
Exact Mass371.15
IUPAC Name(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine
SMILESCOC[C@H](C)NCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C19H21F4NO2/c1-13(11-25-2)24-10-15-6-7-17(9-18(15)20)26-12-14-4-3-5-16(8-14)19(21,22)23/h3-9,13,24H,10-12H2,1-2H3/t13-/m0/s1
InChIKeyLMVBUOGFGCIVJM-ZDUSSCGKSA-N
XLogP4.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine?
The IUPAC name of (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine (CID 59451765) is (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine.
What is the SMILES notation for (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine?
The canonical SMILES for (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine is COC[C@H](C)NCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1F.
What is the InChIKey of (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine?
The InChIKey is LMVBUOGFGCIVJM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21F4NO2/c1-13(11-25-2)24-10-15-6-7-17(9-18(15)20)26-12-14-4-3-5-16(8-14)19(21,22)23/h3-9,13,24H,10-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine?
(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine has a molecular weight of 371.37 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methoxypropan-2-amine is sourced from PubChem (CID 59451765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).