methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine

C16H17F6N5O4 — CID 91063616

IUPACmethyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine
SMILESCOC(=O)Nc1nc(OC)nc(C(F)(F)F)n1.Cc1cccc(OC(F)(F)F)c1CN
InChIInChI=1S/C9H10F3NO.C7H7F3N4O3/c1-6-3-2-4-8(7(6)5-13)14-9(10,11)12;1-16-5-12-3(7(8,9)10)11-4(13-5)14-6(15)17-2/h2-4H,5,13H2,1H3;1-2H3,(H,11,12,13,14,15)
InChIKeyWDTHPPRJDUBJSO-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.43
Rot. Bonds4

About methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine

methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine (PubChem CID 91063616) has the molecular formula C16H17F6N5O4 and a molecular weight of 457.33 g/mol. Its IUPAC name is methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Namemethyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine
PubChem CID91063616
Molecular FormulaC16H17F6N5O4
Molecular Weight457.33 g/mol
Exact Mass457.12
IUPAC Namemethyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine
SMILESCOC(=O)Nc1nc(OC)nc(C(F)(F)F)n1.Cc1cccc(OC(F)(F)F)c1CN
InChIInChI=1S/C9H10F3NO.C7H7F3N4O3/c1-6-3-2-4-8(7(6)5-13)14-9(10,11)12;1-16-5-12-3(7(8,9)10)11-4(13-5)14-6(15)17-2/h2-4H,5,13H2,1H3;1-2H3,(H,11,12,13,14,15)
InChIKeyWDTHPPRJDUBJSO-UHFFFAOYSA-N
XLogP3.43
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;methane;methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate
CID 158795980
(4-ethyl-2-methylthiophen-3-yl)methanamine;1-(4-ethyl-2-methylthiophen-3-yl)oxysulfinyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea
CID 91500499
[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate
CID 20707032
1-benzyl-3-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea;1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]urea
CID 91397105
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
[2-methoxy-6-(trifluoromethoxy)phenyl]methanol
CID 134638773
1-[4-[chloro(difluoro)methyl]-6-methyl-1,3,5-triazin-2-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 59889576
methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668868
methyl 6-amino-3-(aminomethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 133085924
methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate
CID 132579428
2-methyl-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 17395074
methyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate
CID 132579425

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine (CID 91063616) is methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine is COC(=O)Nc1nc(OC)nc(C(F)(F)F)n1.Cc1cccc(OC(F)(F)F)c1CN.
What is the InChIKey of methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is WDTHPPRJDUBJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO.C7H7F3N4O3/c1-6-3-2-4-8(7(6)5-13)14-9(10,11)12;1-16-5-12-3(7(8,9)10)11-4(13-5)14-6(15)17-2/h2-4H,5,13H2,1H3;1-2H3,(H,11,12,13,14,15).
What are the key properties of methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine?
methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 457.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamate;[2-methyl-6-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 91063616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).