5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline

C12H14BrFN2O3 — CID 116737369

IUPAC5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
SMILESCC(Nc1cc(Br)c(F)cc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C12H14BrFN2O3/c1-7(8-2-3-19-6-8)15-11-4-9(13)10(14)5-12(11)16(17)18/h4-5,7-8,15H,2-3,6H2,1H3
InChIKeyKGSCUPBLPMYBHZ-UHFFFAOYSA-N
MW333.16 g/mol
LogP3.33
Rot. Bonds4

About 5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline

5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline (PubChem CID 116737369) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
PubChem CID116737369
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
SMILESCC(Nc1cc(Br)c(F)cc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C12H14BrFN2O3/c1-7(8-2-3-19-6-8)15-11-4-9(13)10(14)5-12(11)16(17)18/h4-5,7-8,15H,2-3,6H2,1H3
InChIKeyKGSCUPBLPMYBHZ-UHFFFAOYSA-N
XLogP3.33
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 53.33
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-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483482
5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106749682
2-fluoro-4-nitro-N-[1-(oxan-4-yl)ethyl]aniline
CID 103768416
2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679738
5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline
CID 116737111
5-bromo-N-but-3-en-2-yl-4-fluoro-2-nitroaniline
CID 116737336
2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide
CID 116737298
2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483376
3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115886075
3-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 116737340
5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 115650639

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The IUPAC name of 5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline (CID 116737369) is 5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline is CC(Nc1cc(Br)c(F)cc1[N+](=O)[O-])C1CCOC1.
What is the InChIKey of 5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The InChIKey is KGSCUPBLPMYBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-7(8-2-3-19-6-8)15-11-4-9(13)10(14)5-12(11)16(17)18/h4-5,7-8,15H,2-3,6H2,1H3.
What are the key properties of 5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline has a molecular weight of 333.16 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline is sourced from PubChem (CID 116737369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).