N-(2-butoxyethyl)-3-fluoro-5-nitroaniline

C12H17FN2O3 — CID 61176811

IUPACN-(2-butoxyethyl)-3-fluoro-5-nitroaniline
SMILESCCCCOCCNc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17FN2O3/c1-2-3-5-18-6-4-14-11-7-10(13)8-12(9-11)15(16)17/h7-9,14H,2-6H2,1H3
InChIKeyXGDUCQAGGNMHEC-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.96
Rot. Bonds8

About N-(2-butoxyethyl)-3-fluoro-5-nitroaniline

N-(2-butoxyethyl)-3-fluoro-5-nitroaniline (PubChem CID 61176811) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is N-(2-butoxyethyl)-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-(2-butoxyethyl)-3-fluoro-5-nitroaniline
PubChem CID61176811
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC NameN-(2-butoxyethyl)-3-fluoro-5-nitroaniline
SMILESCCCCOCCNc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17FN2O3/c1-2-3-5-18-6-4-14-11-7-10(13)8-12(9-11)15(16)17/h7-9,14H,2-6H2,1H3
InChIKeyXGDUCQAGGNMHEC-UHFFFAOYSA-N
XLogP2.96
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-fluoro-5-nitroanilino)ethoxy]ethanol
CID 62498468
3-methyl-5-nitro-N-(3-propoxypropyl)aniline
CID 112649379
2-(3-fluoro-5-nitroanilino)ethyl carbamate
CID 83204045
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 55224773
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
N-(2-butoxyethyl)-5-nitropyrimidin-2-amine
CID 61169725
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol
CID 80827179
3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80772856
2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide
CID 114175329
3-fluoro-5-nitro-N-pent-3-ynylaniline
CID 116644538
N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline
CID 60876882

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-3-fluoro-5-nitroaniline?
The IUPAC name of N-(2-butoxyethyl)-3-fluoro-5-nitroaniline (CID 61176811) is N-(2-butoxyethyl)-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-(2-butoxyethyl)-3-fluoro-5-nitroaniline?
The canonical SMILES for N-(2-butoxyethyl)-3-fluoro-5-nitroaniline is CCCCOCCNc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-butoxyethyl)-3-fluoro-5-nitroaniline?
The InChIKey is XGDUCQAGGNMHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-2-3-5-18-6-4-14-11-7-10(13)8-12(9-11)15(16)17/h7-9,14H,2-6H2,1H3.
What are the key properties of N-(2-butoxyethyl)-3-fluoro-5-nitroaniline?
N-(2-butoxyethyl)-3-fluoro-5-nitroaniline has a molecular weight of 256.28 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-3-fluoro-5-nitroaniline is sourced from PubChem (CID 61176811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).