6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane

C14H22F3N5O — CID 145342936

IUPAC6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane
SMILESC/C=C\C=C(/C)Nc1nc(NC)nc(OCCC(F)F)n1.CF
InChIInChI=1S/C13H19F2N5O.CH3F/c1-4-5-6-9(2)17-12-18-11(16-3)19-13(20-12)21-8-7-10(14)15;1-2/h4-6,10H,7-8H2,1-3H3,(H2,16,17,18,19,20);1H3/b5-4-,9-6+;
InChIKeyVUAIAYRPZMFHSG-QKPHYRDRSA-N
MW333.36 g/mol
LogP3.42
Rot. Bonds8

About 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane

6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane (PubChem CID 145342936) has the molecular formula C14H22F3N5O and a molecular weight of 333.36 g/mol. Its IUPAC name is 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane.

Molecular Properties

Compound Name6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane
PubChem CID145342936
Molecular FormulaC14H22F3N5O
Molecular Weight333.36 g/mol
Exact Mass333.18
IUPAC Name6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane
SMILESC/C=C\C=C(/C)Nc1nc(NC)nc(OCCC(F)F)n1.CF
InChIInChI=1S/C13H19F2N5O.CH3F/c1-4-5-6-9(2)17-12-18-11(16-3)19-13(20-12)21-8-7-10(14)15;1-2/h4-6,10H,7-8H2,1-3H3,(H2,16,17,18,19,20);1H3/b5-4-,9-6+;
InChIKeyVUAIAYRPZMFHSG-QKPHYRDRSA-N
XLogP3.42
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane?
The IUPAC name of 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane (CID 145342936) is 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane.
What is the SMILES notation for 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane?
The canonical SMILES for 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane is C/C=C\C=C(/C)Nc1nc(NC)nc(OCCC(F)F)n1.CF.
What is the InChIKey of 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane?
The InChIKey is VUAIAYRPZMFHSG-QKPHYRDRSA-N. The full InChI is InChI=1S/C13H19F2N5O.CH3F/c1-4-5-6-9(2)17-12-18-11(16-3)19-13(20-12)21-8-7-10(14)15;1-2/h4-6,10H,7-8H2,1-3H3,(H2,16,17,18,19,20);1H3/b5-4-,9-6+;.
What are the key properties of 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane?
6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane has a molecular weight of 333.36 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropropoxy)-2-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;fluoromethane is sourced from PubChem (CID 145342936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).