(3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine

C13H13F6NO2 — CID 171193437

IUPAC(3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H]1COCCN1
InChIInChI=1S/C13H13F6NO2/c1-21-10-5-7(12(14,15)16)4-8(13(17,18)19)11(10)9-6-22-3-2-20-9/h4-5,9,20H,2-3,6H2,1H3/t9-/m1/s1
InChIKeyUJIODCNHYAMMEB-SECBINFHSA-N
MW329.24 g/mol
LogP3.39
Rot. Bonds2

About (3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine

(3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine (PubChem CID 171193437) has the molecular formula C13H13F6NO2 and a molecular weight of 329.24 g/mol. Its IUPAC name is (3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine.

Molecular Properties

Compound Name(3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine
PubChem CID171193437
Molecular FormulaC13H13F6NO2
Molecular Weight329.24 g/mol
Exact Mass329.09
IUPAC Name(3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H]1COCCN1
InChIInChI=1S/C13H13F6NO2/c1-21-10-5-7(12(14,15)16)4-8(13(17,18)19)11(10)9-6-22-3-2-20-9/h4-5,9,20H,2-3,6H2,1H3/t9-/m1/s1
InChIKeyUJIODCNHYAMMEB-SECBINFHSA-N
XLogP3.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 171184157
(3R)-3-(2,4,6-trimethoxyphenyl)morpholine;hydrochloride
CID 171192526
3-(4-bromo-2,6-dimethoxyphenyl)morpholine
CID 154562086
3-(2-fluoro-4,6-dimethoxyphenyl)morpholine
CID 84800886
(3R)-3-[2,4-bis(trifluoromethyl)phenyl]morpholine
CID 171192773
(3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]morpholine
CID 171193208
(3R)-3-(3,4-dimethoxyphenyl)morpholine
CID 42183336
(3S)-3-(3-fluoro-4-methoxyphenyl)morpholine;hydrochloride
CID 171193072
(3R)-3-(3-fluoro-4-methoxyphenyl)morpholine;hydrochloride
CID 171192539
3-methoxy-2-[(3R)-morpholin-3-yl]phenol
CID 131502010
3-(4-fluoro-2-methoxyphenyl)morpholine
CID 82612677
3-(3,4-difluoro-5-methoxyphenyl)morpholine
CID 84792610

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine?
The IUPAC name of (3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine (CID 171193437) is (3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine.
What is the SMILES notation for (3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine?
The canonical SMILES for (3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H]1COCCN1.
What is the InChIKey of (3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine?
The InChIKey is UJIODCNHYAMMEB-SECBINFHSA-N. The full InChI is InChI=1S/C13H13F6NO2/c1-21-10-5-7(12(14,15)16)4-8(13(17,18)19)11(10)9-6-22-3-2-20-9/h4-5,9,20H,2-3,6H2,1H3/t9-/m1/s1.
What are the key properties of (3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine?
(3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine has a molecular weight of 329.24 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 171193437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).