3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one

C12H10ClF5N4O — CID 162483940

IUPAC3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one
SMILESC[C@@H](Nc1nc(Cl)nc(C2=C(F)C(=O)C(F)CC2)n1)C(F)(F)F
InChIInChI=1S/C12H10ClF5N4O/c1-4(12(16,17)18)19-11-21-9(20-10(13)22-11)5-2-3-6(14)8(23)7(5)15/h4,6H,2-3H2,1H3,(H,19,20,21,22)/t4-,6?/m1/s1
InChIKeyUGHKNRABOMCJBS-NJXYFUOMSA-N
MW356.68 g/mol
LogP3.27
Rot. Bonds3

About 3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one

3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one (PubChem CID 162483940) has the molecular formula C12H10ClF5N4O and a molecular weight of 356.68 g/mol. Its IUPAC name is 3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one
PubChem CID162483940
Molecular FormulaC12H10ClF5N4O
Molecular Weight356.68 g/mol
Exact Mass356.05
IUPAC Name3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one
SMILESC[C@@H](Nc1nc(Cl)nc(C2=C(F)C(=O)C(F)CC2)n1)C(F)(F)F
InChIInChI=1S/C12H10ClF5N4O/c1-4(12(16,17)18)19-11-21-9(20-10(13)22-11)5-2-3-6(14)8(23)7(5)15/h4,6H,2-3H2,1H3,(H,19,20,21,22)/t4-,6?/m1/s1
InChIKeyUGHKNRABOMCJBS-NJXYFUOMSA-N
XLogP3.27
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.68
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one with MolForge

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Related Compounds

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
(1R)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-deuterio-2,6-difluorocyclohex-2-en-1-ol
CID 162445387
6-chloro-4-N-cyclohexyl-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 162445329
(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
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
(1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 176644520
6-chloro-4-N-ethyl-2-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
CID 14822093
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
(1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 176644513
3-[4-(cyclopropylamino)-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol
CID 162445299
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one?
The IUPAC name of 3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one (CID 162483940) is 3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one.
What is the SMILES notation for 3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one?
The canonical SMILES for 3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one is C[C@@H](Nc1nc(Cl)nc(C2=C(F)C(=O)C(F)CC2)n1)C(F)(F)F.
What is the InChIKey of 3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one?
The InChIKey is UGHKNRABOMCJBS-NJXYFUOMSA-N. The full InChI is InChI=1S/C12H10ClF5N4O/c1-4(12(16,17)18)19-11-21-9(20-10(13)22-11)5-2-3-6(14)8(23)7(5)15/h4,6H,2-3H2,1H3,(H,19,20,21,22)/t4-,6?/m1/s1.
What are the key properties of 3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one?
3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one has a molecular weight of 356.68 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one is sourced from PubChem (CID 162483940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).