4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol

C12H17FN2O4 — CID 106246397

IUPAC4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17FN2O4/c1-19-8-12(16)2-3-14-7-9-4-10(13)6-11(5-9)15(17)18/h4-6,12,14,16H,2-3,7-8H2,1H3
InChIKeyGZGACLYSCDCYFA-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.22
Rot. Bonds8

About 4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol

4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol (PubChem CID 106246397) has the molecular formula C12H17FN2O4 and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
PubChem CID106246397
Molecular FormulaC12H17FN2O4
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17FN2O4/c1-19-8-12(16)2-3-14-7-9-4-10(13)6-11(5-9)15(17)18/h4-6,12,14,16H,2-3,7-8H2,1H3
InChIKeyGZGACLYSCDCYFA-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-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246711
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689
6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 115980893
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
CID 112646669
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
1-methoxy-4-[3-nitro-5-(propylamino)anilino]butan-2-ol
CID 106248625
1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106253897
N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 112646667
1-methoxy-4-(4-nitroanilino)butan-2-ol
CID 103875762
4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
CID 113343383

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol?
The IUPAC name of 4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol (CID 106246397) is 4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol.
What is the SMILES notation for 4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol?
The canonical SMILES for 4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol is COCC(O)CCNCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol?
The InChIKey is GZGACLYSCDCYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4/c1-19-8-12(16)2-3-14-7-9-4-10(13)6-11(5-9)15(17)18/h4-6,12,14,16H,2-3,7-8H2,1H3.
What are the key properties of 4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol?
4-[(3-fluoro-5-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-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol is sourced from PubChem (CID 106246397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).