2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline

C15H21FN2O5 — CID 97063282

IUPAC2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline
SMILESCOc1cc(NCCCOC[C@H]2CCOC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21FN2O5/c1-21-15-8-13(12(16)7-14(15)18(19)20)17-4-2-5-22-9-11-3-6-23-10-11/h7-8,11,17H,2-6,9-10H2,1H3/t11-/m1/s1
InChIKeyXOBRIPDVUHNIIN-LLVKDONJSA-N
MW328.34 g/mol
LogP2.60
Rot. Bonds9

About 2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline

2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline (PubChem CID 97063282) has the molecular formula C15H21FN2O5 and a molecular weight of 328.34 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline
PubChem CID97063282
Molecular FormulaC15H21FN2O5
Molecular Weight328.34 g/mol
Exact Mass328.14
IUPAC Name2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline
SMILESCOc1cc(NCCCOC[C@H]2CCOC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21FN2O5/c1-21-15-8-13(12(16)7-14(15)18(19)20)17-4-2-5-22-9-11-3-6-23-10-11/h7-8,11,17H,2-6,9-10H2,1H3/t11-/m1/s1
InChIKeyXOBRIPDVUHNIIN-LLVKDONJSA-N
XLogP2.60
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
CID 107260361
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
CID 107269258
2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 107260550
N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline
CID 107302309
2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705696
3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol
CID 103883494
N-[3-(cyclopropylmethoxy)propyl]-4-methyl-2-nitroaniline
CID 103720881
2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103867526
5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
CID 79033445
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline?
The IUPAC name of 2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline (CID 97063282) is 2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline.
What is the SMILES notation for 2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline?
The canonical SMILES for 2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline is COc1cc(NCCCOC[C@H]2CCOC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline?
The InChIKey is XOBRIPDVUHNIIN-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21FN2O5/c1-21-15-8-13(12(16)7-14(15)18(19)20)17-4-2-5-22-9-11-3-6-23-10-11/h7-8,11,17H,2-6,9-10H2,1H3/t11-/m1/s1.
What are the key properties of 2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline?
2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline has a molecular weight of 328.34 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline is sourced from PubChem (CID 97063282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).