4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline

C9H8ClFN6O2 — CID 66079339

IUPAC4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
SMILESCC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])c1nn[nH]n1
InChIInChI=1S/C9H8ClFN6O2/c1-4(9-13-15-16-14-9)12-7-3-6(11)5(10)2-8(7)17(18)19/h2-4,12H,1H3,(H,13,14,15,16)
InChIKeyYTXPLHJXDHYPGA-UHFFFAOYSA-N
MW286.65 g/mol
LogP2.07
Rot. Bonds4

About 4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline

4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline (PubChem CID 66079339) has the molecular formula C9H8ClFN6O2 and a molecular weight of 286.65 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
PubChem CID66079339
Molecular FormulaC9H8ClFN6O2
Molecular Weight286.65 g/mol
Exact Mass286.04
IUPAC Name4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
SMILESCC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])c1nn[nH]n1
InChIInChI=1S/C9H8ClFN6O2/c1-4(9-13-15-16-14-9)12-7-3-6(11)5(10)2-8(7)17(18)19/h2-4,12H,1H3,(H,13,14,15,16)
InChIKeyYTXPLHJXDHYPGA-UHFFFAOYSA-N
XLogP2.07
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.65
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115590428
5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 65341832
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 66076599
4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
CID 104713608
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66076600
4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine
CID 106749198
2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid
CID 66078528
2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115551417
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078775
4-amino-3-chloro-5-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 62160244
5-chloro-2-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
CID 62495199

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
The IUPAC name of 4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline (CID 66079339) is 4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline.
What is the SMILES notation for 4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
The canonical SMILES for 4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline is CC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])c1nn[nH]n1.
What is the InChIKey of 4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
The InChIKey is YTXPLHJXDHYPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN6O2/c1-4(9-13-15-16-14-9)12-7-3-6(11)5(10)2-8(7)17(18)19/h2-4,12H,1H3,(H,13,14,15,16).
What are the key properties of 4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline?
4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline has a molecular weight of 286.65 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline is sourced from PubChem (CID 66079339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).