2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline

C11H15FN2O3 — CID 81310423

IUPAC2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
SMILESCCC(COC)Nc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3/c1-3-8(7-17-2)13-11-9(12)5-4-6-10(11)14(15)16/h4-6,8,13H,3,7H2,1-2H3
InChIKeyCJHVCVAMTXPUIU-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.57
Rot. Bonds6

About 2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline

2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline (PubChem CID 81310423) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is 2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
PubChem CID81310423
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
SMILESCCC(COC)Nc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3/c1-3-8(7-17-2)13-11-9(12)5-4-6-10(11)14(15)16/h4-6,8,13H,3,7H2,1-2H3
InChIKeyCJHVCVAMTXPUIU-UHFFFAOYSA-N
XLogP2.57
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine
CID 103390453
2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
CID 81310950
2-[1-(2-fluoro-6-nitroanilino)propyl]phenol
CID 81306740
N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306465
4-bromo-5-fluoro-N-(1-methoxybutan-2-yl)-2-nitroaniline
CID 66110283
3-(2-fluoro-6-nitroanilino)-2-methylbutan-2-ol
CID 81310688
(2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
CID 81309749
(2S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
CID 81310807
N-(dicyclopropylmethyl)-2-fluoro-6-nitroaniline
CID 81309811
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
CID 106493264
methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate
CID 170375217
N-ethyl-4-(2-fluoro-3-nitrophenyl)-1-methoxybutan-2-amine
CID 107350053

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline?
The IUPAC name of 2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline (CID 81310423) is 2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline.
What is the SMILES notation for 2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline?
The canonical SMILES for 2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline is CCC(COC)Nc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline?
The InChIKey is CJHVCVAMTXPUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-3-8(7-17-2)13-11-9(12)5-4-6-10(11)14(15)16/h4-6,8,13H,3,7H2,1-2H3.
What are the key properties of 2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline?
2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline has a molecular weight of 242.25 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline is sourced from PubChem (CID 81310423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).