trans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol

C10H13ClF2N4O — CID 171763723

IUPACtrans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol
SMILESCc1nc(N[C@@H]2CCC(F)(F)C[C@H]2O)nnc1Cl
InChIInChI=1S/C10H13ClF2N4O/c1-5-8(11)16-17-9(14-5)15-6-2-3-10(12,13)4-7(6)18/h6-7,18H,2-4H2,1H3,(H,14,15,17)/t6-,7-/m1/s1
InChIKeyYIRVSVFKJUIIQW-RNFRBKRXSA-N
MW278.69 g/mol
LogP1.79
Rot. Bonds2

About trans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol

trans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol (PubChem CID 171763723) has the molecular formula C10H13ClF2N4O and a molecular weight of 278.69 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol
PubChem CID171763723
Molecular FormulaC10H13ClF2N4O
Molecular Weight278.69 g/mol
Exact Mass278.07
IUPAC Nametrans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol
SMILESCc1nc(N[C@@H]2CCC(F)(F)C[C@H]2O)nnc1Cl
InChIInChI=1S/C10H13ClF2N4O/c1-5-8(11)16-17-9(14-5)15-6-2-3-10(12,13)4-7(6)18/h6-7,18H,2-4H2,1H3,(H,14,15,17)/t6-,7-/m1/s1
InChIKeyYIRVSVFKJUIIQW-RNFRBKRXSA-N
XLogP1.79
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol (CID 171763723) is trans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol is Cc1nc(N[C@@H]2CCC(F)(F)C[C@H]2O)nnc1Cl.
What is the InChIKey of trans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol?
The InChIKey is YIRVSVFKJUIIQW-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H13ClF2N4O/c1-5-8(11)16-17-9(14-5)15-6-2-3-10(12,13)4-7(6)18/h6-7,18H,2-4H2,1H3,(H,14,15,17)/t6-,7-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol?
trans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol has a molecular weight of 278.69 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5,5-difluorocyclohexan-1-ol is sourced from PubChem (CID 171763723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).