3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol

C14H18F4N4O — CID 138469036

IUPAC3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
SMILESC[C@@H](CCc1nc(N)nc(C2=C(F)C(O)CCC2)n1)C(F)(F)F
InChIInChI=1S/C14H18F4N4O/c1-7(14(16,17)18)5-6-10-20-12(22-13(19)21-10)8-3-2-4-9(23)11(8)15/h7,9,23H,2-6H2,1H3,(H2,19,20,21,22)/t7-,9?/m0/s1
InChIKeyNMYINTFQNMQUJS-JAVCKPHESA-N
MW334.32 g/mol
LogP2.81
Rot. Bonds4

About 3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol

3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol (PubChem CID 138469036) has the molecular formula C14H18F4N4O and a molecular weight of 334.32 g/mol. Its IUPAC name is 3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
PubChem CID138469036
Molecular FormulaC14H18F4N4O
Molecular Weight334.32 g/mol
Exact Mass334.14
IUPAC Name3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
SMILESC[C@@H](CCc1nc(N)nc(C2=C(F)C(O)CCC2)n1)C(F)(F)F
InChIInChI=1S/C14H18F4N4O/c1-7(14(16,17)18)5-6-10-20-12(22-13(19)21-10)8-3-2-4-9(23)11(8)15/h7,9,23H,2-6H2,1H3,(H2,19,20,21,22)/t7-,9?/m0/s1
InChIKeyNMYINTFQNMQUJS-JAVCKPHESA-N
XLogP2.81
TPSA84.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol with MolForge

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Related Compounds

2-fluoro-3-[4-(3-methylbutyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 138469046
2-fluoro-3-[4-(3-methylbutyl)-6-(propylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 138468946
(1S)-2-fluoro-3-[4-(1,1,1-trifluoropropan-2-ylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohept-2-en-1-ol
CID 162445395
3-(4-butyl-6-chloro-1,3,5-triazin-2-yl)-2-fluorocyclohex-2-en-1-ol
CID 138469330
3-[4-amino-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 175486048
3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 162445333
2-fluoro-3-[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-one
CID 138469327
(1R)-2-fluoro-3-[4-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 166860188
2-fluoro-3-[4-methyl-6-[(2-methylpropan-2-yl)oxyamino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 138469341
3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 162483946
3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 151036273
1-deuterio-2-fluoro-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 162445372

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The IUPAC name of 3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol (CID 138469036) is 3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol.
What is the SMILES notation for 3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The canonical SMILES for 3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol is C[C@@H](CCc1nc(N)nc(C2=C(F)C(O)CCC2)n1)C(F)(F)F.
What is the InChIKey of 3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The InChIKey is NMYINTFQNMQUJS-JAVCKPHESA-N. The full InChI is InChI=1S/C14H18F4N4O/c1-7(14(16,17)18)5-6-10-20-12(22-13(19)21-10)8-3-2-4-9(23)11(8)15/h7,9,23H,2-6H2,1H3,(H2,19,20,21,22)/t7-,9?/m0/s1.
What are the key properties of 3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol has a molecular weight of 334.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[(3S)-4,4,4-trifluoro-3-methylbutyl]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol is sourced from PubChem (CID 138469036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).