2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine

C10H11F2N5 — CID 64546285

IUPAC2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine
SMILESNc1cc(F)c(NCCc2ncn[nH]2)c(F)c1
InChIInChI=1S/C10H11F2N5/c11-7-3-6(13)4-8(12)10(7)14-2-1-9-15-5-16-17-9/h3-5,14H,1-2,13H2,(H,15,16,17)
InChIKeyVOHUDAMNMYLYEF-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.32
Rot. Bonds4

About 2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine

2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine (PubChem CID 64546285) has the molecular formula C10H11F2N5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine
PubChem CID64546285
Molecular FormulaC10H11F2N5
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine
SMILESNc1cc(F)c(NCCc2ncn[nH]2)c(F)c1
InChIInChI=1S/C10H11F2N5/c11-7-3-6(13)4-8(12)10(7)14-2-1-9-15-5-16-17-9/h3-5,14H,1-2,13H2,(H,15,16,17)
InChIKeyVOHUDAMNMYLYEF-UHFFFAOYSA-N
XLogP1.32
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine
CID 106750886
6-chloro-2-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2,4-diamine
CID 104924795
5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517233
3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 115507973
5-fluoro-3-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,3-diamine
CID 64546495
2,6-difluoro-1-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,4-diamine
CID 63830219
3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 102713442
2-amino-4-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518578
N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 81002911
5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
CID 136975971
2-(difluoromethyl)-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
CID 64546890
3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine
CID 113392706

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine?
The IUPAC name of 2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine (CID 64546285) is 2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine.
What is the SMILES notation for 2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine?
The canonical SMILES for 2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine is Nc1cc(F)c(NCCc2ncn[nH]2)c(F)c1.
What is the InChIKey of 2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine?
The InChIKey is VOHUDAMNMYLYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N5/c11-7-3-6(13)4-8(12)10(7)14-2-1-9-15-5-16-17-9/h3-5,14H,1-2,13H2,(H,15,16,17).
What are the key properties of 2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine?
2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine has a molecular weight of 239.23 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine is sourced from PubChem (CID 64546285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).