4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine

C12H14F3N5O — CID 63592126

IUPAC4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
SMILESCn1cnnc1CCNc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C12H14F3N5O/c1-20-6-18-19-11(20)2-3-17-9-5-10(21-12(14)15)7(13)4-8(9)16/h4-6,12,17H,2-3,16H2,1H3
InChIKeyDXRJYKJIWHJIHP-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.79
Rot. Bonds6

About 4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine

4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine (PubChem CID 63592126) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
PubChem CID63592126
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
SMILESCn1cnnc1CCNc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C12H14F3N5O/c1-20-6-18-19-11(20)2-3-17-9-5-10(21-12(14)15)7(13)4-8(9)16/h4-6,12,17H,2-3,16H2,1H3
InChIKeyDXRJYKJIWHJIHP-UHFFFAOYSA-N
XLogP1.79
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 63592710
4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80684851
4-ethoxy-5-fluoro-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680826
4-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 63356921
3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 82989349
4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine
CID 80684848
3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide
CID 106275375
4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine
CID 106022828
2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63592047
3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol
CID 66176537
1-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-3-ethylpentan-2-ol
CID 106284308
5-methyl-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-2,4-diamine
CID 83266029

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine (CID 63592126) is 4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine is Cn1cnnc1CCNc1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The InChIKey is DXRJYKJIWHJIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O/c1-20-6-18-19-11(20)2-3-17-9-5-10(21-12(14)15)7(13)4-8(9)16/h4-6,12,17H,2-3,16H2,1H3.
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine has a molecular weight of 301.27 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 63592126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).