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

C10H9F2N5O2 — CID 103943095

IUPAC2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESCC(Nc1c(F)cc([N+](=O)[O-])cc1F)c1ncn[nH]1
InChIInChI=1S/C10H9F2N5O2/c1-5(10-13-4-14-16-10)15-9-7(11)2-6(17(18)19)3-8(9)12/h2-5,15H,1H3,(H,13,14,16)
InChIKeyAVWDLKFKOFCLLZ-UHFFFAOYSA-N
MW269.21 g/mol
LogP2.16
Rot. Bonds4

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

2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline (PubChem CID 103943095) has the molecular formula C10H9F2N5O2 and a molecular weight of 269.21 g/mol. Its IUPAC name is 2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline
PubChem CID103943095
Molecular FormulaC10H9F2N5O2
Molecular Weight269.21 g/mol
Exact Mass269.07
IUPAC Name2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESCC(Nc1c(F)cc([N+](=O)[O-])cc1F)c1ncn[nH]1
InChIInChI=1S/C10H9F2N5O2/c1-5(10-13-4-14-16-10)15-9-7(11)2-6(17(18)19)3-8(9)12/h2-5,15H,1H3,(H,13,14,16)
InChIKeyAVWDLKFKOFCLLZ-UHFFFAOYSA-N
XLogP2.16
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 52.16
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-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 103886344
2,6-difluoro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
CID 103828365
5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
CID 133423074
3-fluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282414
N-but-3-en-2-yl-2,6-difluoro-4-nitroaniline
CID 103828733
2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline
CID 103828692
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 103828624
2,6-difluoro-N-hexan-2-yl-4-nitroaniline
CID 114048000
2-methyl-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 75376448
2-methyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716363
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
4-fluoro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282289

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The IUPAC name of 2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline (CID 103943095) is 2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline.
What is the SMILES notation for 2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The canonical SMILES for 2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline is CC(Nc1c(F)cc([N+](=O)[O-])cc1F)c1ncn[nH]1.
What is the InChIKey of 2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The InChIKey is AVWDLKFKOFCLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N5O2/c1-5(10-13-4-14-16-10)15-9-7(11)2-6(17(18)19)3-8(9)12/h2-5,15H,1H3,(H,13,14,16).
What are the key properties of 2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline has a molecular weight of 269.21 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline is sourced from PubChem (CID 103943095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).