4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline

C20H23FN2O4 — CID 133398628

IUPAC4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline
SMILESCC(Nc1ccc(F)cc1[N+](=O)[O-])C(OC1CCOCC1)c1ccccc1
InChIInChI=1S/C20H23FN2O4/c1-14(22-18-8-7-16(21)13-19(18)23(24)25)20(15-5-3-2-4-6-15)27-17-9-11-26-12-10-17/h2-8,13-14,17,20,22H,9-12H2,1H3
InChIKeyVNKINFUTJIAFKI-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.47
Rot. Bonds7

About 4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline

4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline (PubChem CID 133398628) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline
PubChem CID133398628
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline
SMILESCC(Nc1ccc(F)cc1[N+](=O)[O-])C(OC1CCOCC1)c1ccccc1
InChIInChI=1S/C20H23FN2O4/c1-14(22-18-8-7-16(21)13-19(18)23(24)25)20(15-5-3-2-4-6-15)27-17-9-11-26-12-10-17/h2-8,13-14,17,20,22H,9-12H2,1H3
InChIKeyVNKINFUTJIAFKI-UHFFFAOYSA-N
XLogP4.47
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline
CID 60706732
N-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
1-(oxan-4-yloxy)-1-phenylpropan-2-amine
CID 55017189
3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 113415980
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
N-[(1S,2S)-1-(oxan-4-yloxy)-1-phenylpropan-2-yl]piperidine-4-carboxamide
CID 129398410
6-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]amino]pyridazine-4-carbonitrile
CID 146107464
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679742
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline?
The IUPAC name of 4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline (CID 133398628) is 4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline.
What is the SMILES notation for 4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline?
The canonical SMILES for 4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline is CC(Nc1ccc(F)cc1[N+](=O)[O-])C(OC1CCOCC1)c1ccccc1.
What is the InChIKey of 4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline?
The InChIKey is VNKINFUTJIAFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4/c1-14(22-18-8-7-16(21)13-19(18)23(24)25)20(15-5-3-2-4-6-15)27-17-9-11-26-12-10-17/h2-8,13-14,17,20,22H,9-12H2,1H3.
What are the key properties of 4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline?
4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline has a molecular weight of 374.41 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]aniline is sourced from PubChem (CID 133398628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).