2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine

C8H12F2N4 — CID 123996450

IUPAC2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine
SMILES[H]/N=C/C(C)c1ncnn1CC(C)(F)F
InChIInChI=1S/C8H12F2N4/c1-6(3-11)7-12-5-13-14(7)4-8(2,9)10/h3,5-6,11H,4H2,1-2H3/b11-3+
InChIKeyYUMSQMBQJLDYMY-QDEBKDIKSA-N
MW202.21 g/mol
LogP1.69
Rot. Bonds4

About 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine

2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine (PubChem CID 123996450) has the molecular formula C8H12F2N4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine.

Molecular Properties

Compound Name2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine
PubChem CID123996450
Molecular FormulaC8H12F2N4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine
SMILES[H]/N=C/C(C)c1ncnn1CC(C)(F)F
InChIInChI=1S/C8H12F2N4/c1-6(3-11)7-12-5-13-14(7)4-8(2,9)10/h3,5-6,11H,4H2,1-2H3/b11-3+
InChIKeyYUMSQMBQJLDYMY-QDEBKDIKSA-N
XLogP1.69
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

((1-(2,2-difluoroethyl)-1H-1,2,4-triazol-5-yl)methyl)(methyl)amine
CID 65649099
3-Ethyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131931768
3-Butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 21869109
1,5-Di(propan-2-yl)-3-(trifluoromethyl)-1,2,4-triazole
CID 57973778
3-Tert-butyl-1-(difluoromethyl)-1,2,4-triazole
CID 58049405
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 58203888
3-Methyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 68355367
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
CID 68393362
8-(Trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 68788127
2-[[3-(1,1,2,2,2-Pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]propanedinitrile
CID 87604479
4-(1,1,2,2,2-Pentafluoroethyl)-3-propan-2-yl-1,2,4-triazole
CID 87815280
4-Ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115394671

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine?
The IUPAC name of 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine (CID 123996450) is 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine.
What is the SMILES notation for 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine?
The canonical SMILES for 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine is [H]/N=C/C(C)c1ncnn1CC(C)(F)F.
What is the InChIKey of 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine?
The InChIKey is YUMSQMBQJLDYMY-QDEBKDIKSA-N. The full InChI is InChI=1S/C8H12F2N4/c1-6(3-11)7-12-5-13-14(7)4-8(2,9)10/h3,5-6,11H,4H2,1-2H3/b11-3+.
What are the key properties of 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine?
2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine has a molecular weight of 202.21 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propan-1-imine is sourced from PubChem (CID 123996450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).