3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol

C12H13ClF4N4O — CID 175486062

IUPAC3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
SMILESOC1CCCC(c2nc(Cl)nc(NC(CF)C(F)F)n2)=C1F
InChIInChI=1S/C12H13ClF4N4O/c13-11-19-10(5-2-1-3-7(22)8(5)15)20-12(21-11)18-6(4-14)9(16)17/h6-7,9,22H,1-4H2,(H,18,19,20,21)
InChIKeyAZFDMNYHUAJUSV-UHFFFAOYSA-N
MW340.71 g/mol
LogP2.77
Rot. Bonds5

About 3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol

3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol (PubChem CID 175486062) has the molecular formula C12H13ClF4N4O and a molecular weight of 340.71 g/mol. Its IUPAC name is 3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
PubChem CID175486062
Molecular FormulaC12H13ClF4N4O
Molecular Weight340.71 g/mol
Exact Mass340.07
IUPAC Name3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
SMILESOC1CCCC(c2nc(Cl)nc(NC(CF)C(F)F)n2)=C1F
InChIInChI=1S/C12H13ClF4N4O/c13-11-19-10(5-2-1-3-7(22)8(5)15)20-12(21-11)18-6(4-14)9(16)17/h6-7,9,22H,1-4H2,(H,18,19,20,21)
InChIKeyAZFDMNYHUAJUSV-UHFFFAOYSA-N
XLogP2.77
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.71
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-butyl-6-chloro-1,3,5-triazin-2-yl)-2-fluorocyclohex-2-en-1-ol
CID 138469330
(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-(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-(3-methylbutyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 138469046
(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
2-fluoro-3-[4-(3-methylbutyl)-6-(propylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 138468946
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
2-fluoro-3-[4-(propan-2-ylamino)-6-(pyrazolo[1,5-a]pyridin-6-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 138469190
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
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-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The IUPAC name of 3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol (CID 175486062) is 3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol.
What is the SMILES notation for 3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The canonical SMILES for 3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol is OC1CCCC(c2nc(Cl)nc(NC(CF)C(F)F)n2)=C1F.
What is the InChIKey of 3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The InChIKey is AZFDMNYHUAJUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF4N4O/c13-11-19-10(5-2-1-3-7(22)8(5)15)20-12(21-11)18-6(4-14)9(16)17/h6-7,9,22H,1-4H2,(H,18,19,20,21).
What are the key properties of 3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol has a molecular weight of 340.71 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol is sourced from PubChem (CID 175486062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).