3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol

C10H14FN3O3 — CID 64541514

IUPAC3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol
SMILESCC(O)C(N)CNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H14FN3O3/c1-6(15)8(12)5-13-9-4-2-3-7(11)10(9)14(16)17/h2-4,6,8,13,15H,5,12H2,1H3
InChIKeyBRPXWISZPBAAOO-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.85
Rot. Bonds5

About 3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol

3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol (PubChem CID 64541514) has the molecular formula C10H14FN3O3 and a molecular weight of 243.24 g/mol. Its IUPAC name is 3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol.

Molecular Properties

Compound Name3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol
PubChem CID64541514
Molecular FormulaC10H14FN3O3
Molecular Weight243.24 g/mol
Exact Mass243.10
IUPAC Name3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol
SMILESCC(O)C(N)CNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H14FN3O3/c1-6(15)8(12)5-13-9-4-2-3-7(11)10(9)14(16)17/h2-4,6,8,13,15H,5,12H2,1H3
InChIKeyBRPXWISZPBAAOO-UHFFFAOYSA-N
XLogP0.85
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.85
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

2-[(2-amino-3-hydroxybutyl)amino]-6-fluorobenzamide
CID 79521990
1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine
CID 133314758
N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 60578967
3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol
CID 113244291
1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol
CID 133308203
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
2-N-(3-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733586
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
2-hydroxy-3-[3-(methylamino)-2-nitroanilino]propanamide
CID 106178862
3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol
CID 64540429
methyl 2-(3-fluoro-2-nitroanilino)propanoate
CID 60790084
2-(3-fluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 60789586

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol?
The IUPAC name of 3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol (CID 64541514) is 3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol.
What is the SMILES notation for 3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol?
The canonical SMILES for 3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol is CC(O)C(N)CNc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol?
The InChIKey is BRPXWISZPBAAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O3/c1-6(15)8(12)5-13-9-4-2-3-7(11)10(9)14(16)17/h2-4,6,8,13,15H,5,12H2,1H3.
What are the key properties of 3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol?
3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol has a molecular weight of 243.24 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol is sourced from PubChem (CID 64541514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).