3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline

C10H9F2N5O2 — CID 115507973

IUPAC3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCCc1ncn[nH]1
InChIInChI=1S/C10H9F2N5O2/c11-6-3-7(12)10(17(18)19)8(4-6)13-2-1-9-14-5-15-16-9/h3-5,13H,1-2H2,(H,14,15,16)
InChIKeyXZJGYUQCTDHFQC-UHFFFAOYSA-N
MW269.21 g/mol
LogP1.65
Rot. Bonds5

About 3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline

3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline (PubChem CID 115507973) has the molecular formula C10H9F2N5O2 and a molecular weight of 269.21 g/mol. Its IUPAC name is 3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
PubChem CID115507973
Molecular FormulaC10H9F2N5O2
Molecular Weight269.21 g/mol
Exact Mass269.07
IUPAC Name3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCCc1ncn[nH]1
InChIInChI=1S/C10H9F2N5O2/c11-6-3-7(12)10(17(18)19)8(4-6)13-2-1-9-14-5-15-16-9/h3-5,13H,1-2H2,(H,14,15,16)
InChIKeyXZJGYUQCTDHFQC-UHFFFAOYSA-N
XLogP1.65
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-2-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 115507663
3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
CID 113325462
2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64532051
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 65343052
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide
CID 115507734
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 64530676

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The IUPAC name of 3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline (CID 115507973) is 3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline.
What is the SMILES notation for 3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The canonical SMILES for 3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline is O=[N+]([O-])c1c(F)cc(F)cc1NCCc1ncn[nH]1.
What is the InChIKey of 3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The InChIKey is XZJGYUQCTDHFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N5O2/c11-6-3-7(12)10(17(18)19)8(4-6)13-2-1-9-14-5-15-16-9/h3-5,13H,1-2H2,(H,14,15,16).
What are the key properties of 3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline has a molecular weight of 269.21 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline is sourced from PubChem (CID 115507973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).