3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol

C10H13F2N3O3 — CID 64540429

IUPAC3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol
SMILESCC(O)C(N)CNc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C10H13F2N3O3/c1-5(16)7(13)4-14-10-8(15(17)18)3-2-6(11)9(10)12/h2-3,5,7,14,16H,4,13H2,1H3
InChIKeyLLMLVFLKLOAUNL-UHFFFAOYSA-N
MW261.23 g/mol
LogP0.99
Rot. Bonds5

About 3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol

3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol (PubChem CID 64540429) has the molecular formula C10H13F2N3O3 and a molecular weight of 261.23 g/mol. Its IUPAC name is 3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol.

Molecular Properties

Compound Name3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol
PubChem CID64540429
Molecular FormulaC10H13F2N3O3
Molecular Weight261.23 g/mol
Exact Mass261.09
IUPAC Name3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol
SMILESCC(O)C(N)CNc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C10H13F2N3O3/c1-5(16)7(13)4-14-10-8(15(17)18)3-2-6(11)9(10)12/h2-3,5,7,14,16H,4,13H2,1H3
InChIKeyLLMLVFLKLOAUNL-UHFFFAOYSA-N
XLogP0.99
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.99
H-Bond Donors ≤ 53
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

3-(2,3-difluoro-6-nitroanilino)-2-hydroxypropanamide
CID 114153466
1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153103
2,3-difluoro-N-(3-methoxy-2-methylpropyl)-6-nitroaniline
CID 62531449
4-(2,3-difluoro-6-nitroanilino)butan-1-ol
CID 106842471
3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol
CID 64540653
N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
CID 103462610
3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol
CID 64541514
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624
3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol
CID 114286278
3-(2,3-difluoro-6-nitroanilino)butanoic acid
CID 55086404
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide
CID 64539787

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol?
The IUPAC name of 3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol (CID 64540429) is 3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol.
What is the SMILES notation for 3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol?
The canonical SMILES for 3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol is CC(O)C(N)CNc1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of 3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol?
The InChIKey is LLMLVFLKLOAUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O3/c1-5(16)7(13)4-14-10-8(15(17)18)3-2-6(11)9(10)12/h2-3,5,7,14,16H,4,13H2,1H3.
What are the key properties of 3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol?
3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol has a molecular weight of 261.23 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol is sourced from PubChem (CID 64540429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).