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

C10H13ClF2N4O — CID 171763630

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

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

cis-(1S,6R)-6-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2,2-difluorocyclohexan-1-ol (PubChem CID 171763630) has the molecular formula C10H13ClF2N4O and a molecular weight of 278.69 g/mol. Its IUPAC name is cis-(1S,6R)-6-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2,2-difluorocyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,6R)-6-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2,2-difluorocyclohexan-1-ol
PubChem CID171763630
Molecular FormulaC10H13ClF2N4O
Molecular Weight278.69 g/mol
Exact Mass278.07
IUPAC Namecis-(1S,6R)-6-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2,2-difluorocyclohexan-1-ol
SMILESCc1nc(N[C@@H]2CCCC(F)(F)[C@H]2O)nnc1Cl
InChIInChI=1S/C10H13ClF2N4O/c1-5-8(11)16-17-9(14-5)15-6-3-2-4-10(12,13)7(6)18/h6-7,18H,2-4H2,1H3,(H,14,15,17)/t6-,7+/m1/s1
InChIKeyWJMFOEMHTHLFDU-RQJHMYQMSA-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 cis-(1S,6R)-6-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2,2-difluorocyclohexan-1-ol?
The IUPAC name of cis-(1S,6R)-6-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2,2-difluorocyclohexan-1-ol (CID 171763630) is cis-(1S,6R)-6-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2,2-difluorocyclohexan-1-ol.
What is the SMILES notation for cis-(1S,6R)-6-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2,2-difluorocyclohexan-1-ol?
The canonical SMILES for cis-(1S,6R)-6-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2,2-difluorocyclohexan-1-ol is Cc1nc(N[C@@H]2CCCC(F)(F)[C@H]2O)nnc1Cl.
What is the InChIKey of cis-(1S,6R)-6-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2,2-difluorocyclohexan-1-ol?
The InChIKey is WJMFOEMHTHLFDU-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H13ClF2N4O/c1-5-8(11)16-17-9(14-5)15-6-3-2-4-10(12,13)7(6)18/h6-7,18H,2-4H2,1H3,(H,14,15,17)/t6-,7+/m1/s1.
What are the key properties of cis-(1S,6R)-6-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2,2-difluorocyclohexan-1-ol?
cis-(1S,6R)-6-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2,2-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 cis-(1S,6R)-6-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-2,2-difluorocyclohexan-1-ol is sourced from PubChem (CID 171763630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).