6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine

C13H12F3N5O — CID 57462537

IUPAC6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N[C@@H]2CCOc3c(F)cccc32)nc(C(F)F)n1
InChIInChI=1S/C13H12F3N5O/c14-7-3-1-2-6-8(4-5-22-9(6)7)18-13-20-11(10(15)16)19-12(17)21-13/h1-3,8,10H,4-5H2,(H3,17,18,19,20,21)/t8-/m1/s1
InChIKeyABMFIHRMQVTSSH-MRVPVSSYSA-N
MW311.27 g/mol
LogP2.47
Rot. Bonds3

About 6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine

6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 57462537) has the molecular formula C13H12F3N5O and a molecular weight of 311.27 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine
PubChem CID57462537
Molecular FormulaC13H12F3N5O
Molecular Weight311.27 g/mol
Exact Mass311.10
IUPAC Name6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N[C@@H]2CCOc3c(F)cccc32)nc(C(F)F)n1
InChIInChI=1S/C13H12F3N5O/c14-7-3-1-2-6-8(4-5-22-9(6)7)18-13-20-11(10(15)16)19-12(17)21-13/h1-3,8,10H,4-5H2,(H3,17,18,19,20,21)/t8-/m1/s1
InChIKeyABMFIHRMQVTSSH-MRVPVSSYSA-N
XLogP2.47
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine (CID 57462537) is 6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine is Nc1nc(N[C@@H]2CCOc3c(F)cccc32)nc(C(F)F)n1.
What is the InChIKey of 6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is ABMFIHRMQVTSSH-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H12F3N5O/c14-7-3-1-2-6-8(4-5-22-9(6)7)18-13-20-11(10(15)16)19-12(17)21-13/h1-3,8,10H,4-5H2,(H3,17,18,19,20,21)/t8-/m1/s1.
What are the key properties of 6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine?
6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 311.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 57462537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).