4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol

C12H17FN2O4 — CID 106246711

IUPAC4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H17FN2O4/c1-19-8-10(16)4-5-14-7-9-2-3-12(15(17)18)11(13)6-9/h2-3,6,10,14,16H,4-5,7-8H2,1H3
InChIKeyNETBLZPOQGUCOO-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.22
Rot. Bonds8

About 4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol

4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol (PubChem CID 106246711) has the molecular formula C12H17FN2O4 and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol
PubChem CID106246711
Molecular FormulaC12H17FN2O4
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H17FN2O4/c1-19-8-10(16)4-5-14-7-9-2-3-12(15(17)18)11(13)6-9/h2-3,6,10,14,16H,4-5,7-8H2,1H3
InChIKeyNETBLZPOQGUCOO-UHFFFAOYSA-N
XLogP1.22
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876406
4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246397
1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol
CID 113495778
1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol
CID 107152443
1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 113492188
1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol
CID 78993342
5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide
CID 103877037
1-[(3-fluoro-4-methoxyphenyl)methylamino]pentan-3-ol
CID 115703077
4-(4-fluoro-5-methyl-2-nitroanilino)-1-methoxybutan-2-ol
CID 106248139
4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol
CID 103953827
1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol
CID 103876226
4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
CID 113343383

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol?
The IUPAC name of 4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol (CID 106246711) is 4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol.
What is the SMILES notation for 4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol?
The canonical SMILES for 4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol is COCC(O)CCNCc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol?
The InChIKey is NETBLZPOQGUCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4/c1-19-8-10(16)4-5-14-7-9-2-3-12(15(17)18)11(13)6-9/h2-3,6,10,14,16H,4-5,7-8H2,1H3.
What are the key properties of 4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol?
4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol has a molecular weight of 272.28 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol is sourced from PubChem (CID 106246711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).