N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine

C9H13ClF2N4 — CID 107489951

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine
SMILESCc1nnc(N(CCCl)CC(F)F)nc1C
InChIInChI=1S/C9H13ClF2N4/c1-6-7(2)14-15-9(13-6)16(4-3-10)5-8(11)12/h8H,3-5H2,1-2H3
InChIKeyBNICHIZQMXVWIZ-UHFFFAOYSA-N
MW250.68 g/mol
LogP1.80
Rot. Bonds5

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine (PubChem CID 107489951) has the molecular formula C9H13ClF2N4 and a molecular weight of 250.68 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine
PubChem CID107489951
Molecular FormulaC9H13ClF2N4
Molecular Weight250.68 g/mol
Exact Mass250.08
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine
SMILESCc1nnc(N(CCCl)CC(F)F)nc1C
InChIInChI=1S/C9H13ClF2N4/c1-6-7(2)14-15-9(13-6)16(4-3-10)5-8(11)12/h8H,3-5H2,1-2H3
InChIKeyBNICHIZQMXVWIZ-UHFFFAOYSA-N
XLogP1.80
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-cyclopropyl-5,6-dimethyl-1,2,4-triazin-3-amine
CID 114787767
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methylpyridin-2-amine
CID 107489921
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484584
N-(2-bromoethyl)-5,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-3-amine
CID 107490296
N-(2-bromoethyl)-5,6-dimethyl-N-propyl-1,2,4-triazin-3-amine
CID 114787886
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 107490073
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107489747
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
CID 107489824
3,5-dichloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)pyridin-2-amine
CID 107489974
3-bromo-N-(2-chloroethyl)-N-(2,2-difluoroethyl)pyridin-4-amine
CID 107490053
3-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrazin-2-one
CID 107490132
5,6-dimethyl-N-(piperidin-2-ylmethyl)-N-propyl-1,2,4-triazin-3-amine
CID 106642559

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine (CID 107489951) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine is Cc1nnc(N(CCCl)CC(F)F)nc1C.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine?
The InChIKey is BNICHIZQMXVWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF2N4/c1-6-7(2)14-15-9(13-6)16(4-3-10)5-8(11)12/h8H,3-5H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine has a molecular weight of 250.68 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 107489951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).