2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol

C21H31F4NO3 — CID 71086796

IUPAC2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(C(C)N1CC(C)OC(C)C1)C(F)(F)F
InChIInChI=1S/C21H31F4NO3/c1-13-10-26(11-14(2)29-13)15(3)20(27,21(23,24)25)12-19(4,5)17-9-16(22)7-8-18(17)28-6/h7-9,13-15,27H,10-12H2,1-6H3
InChIKeyIFDAQDXUHIFTTC-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.29
Rot. Bonds6

About 2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol

2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol (PubChem CID 71086796) has the molecular formula C21H31F4NO3 and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol.

Molecular Properties

Compound Name2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol
PubChem CID71086796
Molecular FormulaC21H31F4NO3
Molecular Weight421.48 g/mol
Exact Mass421.22
IUPAC Name2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(C(C)N1CC(C)OC(C)C1)C(F)(F)F
InChIInChI=1S/C21H31F4NO3/c1-13-10-26(11-14(2)29-13)15(3)20(27,21(23,24)25)12-19(4,5)17-9-16(22)7-8-18(17)28-6/h7-9,13-15,27H,10-12H2,1-6H3
InChIKeyIFDAQDXUHIFTTC-UHFFFAOYSA-N
XLogP4.29
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol with MolForge

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Related Compounds

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol
CID 10454812
(2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 69415325
2-[cyclohexa-1,3-dien-1-yl(1,4-oxazin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride
CID 69054753
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol
CID 10151117
1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one
CID 58959952
1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid
CID 141092116
2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10216465
2-[(2-chloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 142813269
2-(1,3-benzoxazol-2-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10126901
2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10238296

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol?
The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol (CID 71086796) is 2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol.
What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol?
The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol is COc1ccc(F)cc1C(C)(C)CC(O)(C(C)N1CC(C)OC(C)C1)C(F)(F)F.
What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol?
The InChIKey is IFDAQDXUHIFTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F4NO3/c1-13-10-26(11-14(2)29-13)15(3)20(27,21(23,24)25)12-19(4,5)17-9-16(22)7-8-18(17)28-6/h7-9,13-15,27H,10-12H2,1-6H3.
What are the key properties of 2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol?
2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol has a molecular weight of 421.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylmorpholin-4-yl)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)hexan-3-ol is sourced from PubChem (CID 71086796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).