(6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine

C11H17F3N4O — CID 164637436

IUPAC(6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine
SMILESCn1cnnc1CN1C[C@@H](C(F)(F)F)OC(C)(C)C1
InChIInChI=1S/C11H17F3N4O/c1-10(2)6-18(4-8(19-10)11(12,13)14)5-9-16-15-7-17(9)3/h7-8H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyVYHZAYRUKRDLLS-QMMMGPOBSA-N
MW278.28 g/mol
LogP1.36
Rot. Bonds2

About (6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine

(6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine (PubChem CID 164637436) has the molecular formula C11H17F3N4O and a molecular weight of 278.28 g/mol. Its IUPAC name is (6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine.

Molecular Properties

Compound Name(6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine
PubChem CID164637436
Molecular FormulaC11H17F3N4O
Molecular Weight278.28 g/mol
Exact Mass278.14
IUPAC Name(6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine
SMILESCn1cnnc1CN1C[C@@H](C(F)(F)F)OC(C)(C)C1
InChIInChI=1S/C11H17F3N4O/c1-10(2)6-18(4-8(19-10)11(12,13)14)5-9-16-15-7-17(9)3/h7-8H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyVYHZAYRUKRDLLS-QMMMGPOBSA-N
XLogP1.36
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
CID 72141688
(2S)-2-(2-methoxyethyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholine
CID 129619466
4-[(2S)-4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]butan-2-yl]morpholine
CID 129621331
(2S)-2-(2-methylpropyl)-4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]morpholine
CID 164635083
N,N-dimethyl-1-[4-methyl-5-[(2R)-2-propan-2-ylmorpholin-4-yl]-1,2,4-triazol-3-yl]methanamine
CID 164636521
4-(2,2-Difluoroethyl)-3-(propan-2-yloxymethyl)-1,2,4-triazole
CID 178823555
2-ethoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine
CID 64575693
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,1,1-trifluoropropan-2-ol
CID 64579597
(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
CID 95750736
(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
CID 95750737
(2R,6R)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 100698372
(2R,6R)-4-[[(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 100698383

Frequently Asked Questions

What is the IUPAC name of (6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine?
The IUPAC name of (6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine (CID 164637436) is (6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine.
What is the SMILES notation for (6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine?
The canonical SMILES for (6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine is Cn1cnnc1CN1C[C@@H](C(F)(F)F)OC(C)(C)C1.
What is the InChIKey of (6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine?
The InChIKey is VYHZAYRUKRDLLS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17F3N4O/c1-10(2)6-18(4-8(19-10)11(12,13)14)5-9-16-15-7-17(9)3/h7-8H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of (6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine?
(6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine has a molecular weight of 278.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)morpholine is sourced from PubChem (CID 164637436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).