N-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline

C16H19F3N4O2 — CID 161428212

IUPACN-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline
SMILESCNc1ccc(-n2cc(COC3CCCCO3)nn2)cc1C(F)(F)F
InChIInChI=1S/C16H19F3N4O2/c1-20-14-6-5-12(8-13(14)16(17,18)19)23-9-11(21-22-23)10-25-15-4-2-3-7-24-15/h5-6,8-9,15,20H,2-4,7,10H2,1H3
InChIKeyVXQSDHVBHMKILS-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.37
Rot. Bonds5

About N-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline

N-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline (PubChem CID 161428212) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline
PubChem CID161428212
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC NameN-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline
SMILESCNc1ccc(-n2cc(COC3CCCCO3)nn2)cc1C(F)(F)F
InChIInChI=1S/C16H19F3N4O2/c1-20-14-6-5-12(8-13(14)16(17,18)19)23-9-11(21-22-23)10-25-15-4-2-3-7-24-15/h5-6,8-9,15,20H,2-4,7,10H2,1H3
InChIKeyVXQSDHVBHMKILS-UHFFFAOYSA-N
XLogP3.37
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-2-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]hydrazine
CID 153349674
1-ethyl-2-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]hydrazine
CID 170704885
[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
CID 55029966
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]pentanamide
CID 146315798
4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline
CID 91433320
N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 66205668
N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
CID 66204268
[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 64854550
(1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol
CID 175152325
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309435
2-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]-5-cyclopropylpyrimidine
CID 130309822
5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine
CID 130302221

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline?
The IUPAC name of N-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline (CID 161428212) is N-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline is CNc1ccc(-n2cc(COC3CCCCO3)nn2)cc1C(F)(F)F.
What is the InChIKey of N-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline?
The InChIKey is VXQSDHVBHMKILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-20-14-6-5-12(8-13(14)16(17,18)19)23-9-11(21-22-23)10-25-15-4-2-3-7-24-15/h5-6,8-9,15,20H,2-4,7,10H2,1H3.
What are the key properties of N-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline?
N-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline has a molecular weight of 356.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(oxan-2-yloxymethyl)triazol-1-yl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 161428212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).