N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline

C12H17FN2O2 — CID 62663637

IUPACN-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline
SMILESCCC(C)N(CC)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O2/c1-4-9(3)14(5-2)11-8-6-7-10(13)12(11)15(16)17/h6-9H,4-5H2,1-3H3
InChIKeyRPPBQQXDTMZGAC-UHFFFAOYSA-N
MW240.28 g/mol
LogP3.36
Rot. Bonds5

About N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline

N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline (PubChem CID 62663637) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline
PubChem CID62663637
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC NameN-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline
SMILESCCC(C)N(CC)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O2/c1-4-9(3)14(5-2)11-8-6-7-10(13)12(11)15(16)17/h6-9H,4-5H2,1-3H3
InChIKeyRPPBQQXDTMZGAC-UHFFFAOYSA-N
XLogP3.36
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline
CID 62665423
1-[2-[butan-2-yl(ethyl)amino]-6-fluorophenyl]ethanol
CID 43506187
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259
3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 62828295
3-N-[1-(dimethylamino)propan-2-yl]-3-N-ethyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 103192488
2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile
CID 79512921
2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid
CID 114041433
2-(2-aminopropyl)-N-butan-2-yl-N-ethyl-3-fluoroaniline
CID 114065954
N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline
CID 78991405
3-fluoro-N-methyl-2-nitro-N-phenylaniline
CID 62663622
[2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol
CID 43274743
2-(3-fluoro-2-nitro-N-propylanilino)acetic acid
CID 61008653

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline?
The IUPAC name of N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline (CID 62663637) is N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline.
What is the SMILES notation for N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline?
The canonical SMILES for N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline is CCC(C)N(CC)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline?
The InChIKey is RPPBQQXDTMZGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-4-9(3)14(5-2)11-8-6-7-10(13)12(11)15(16)17/h6-9H,4-5H2,1-3H3.
What are the key properties of N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline?
N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline has a molecular weight of 240.28 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline is sourced from PubChem (CID 62663637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).