3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol

C13H17FN2O3 — CID 102846778

IUPAC3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol
SMILESO=[N+]([O-])c1ccc(N(CCCO)C2CCC2)c(F)c1
InChIInChI=1S/C13H17FN2O3/c14-12-9-11(16(18)19)5-6-13(12)15(7-2-8-17)10-3-1-4-10/h5-6,9-10,17H,1-4,7-8H2
InChIKeyFUFMFFRSSUCKFL-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.48
Rot. Bonds6

About 3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol

3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol (PubChem CID 102846778) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol
PubChem CID102846778
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol
SMILESO=[N+]([O-])c1ccc(N(CCCO)C2CCC2)c(F)c1
InChIInChI=1S/C13H17FN2O3/c14-12-9-11(16(18)19)5-6-13(12)15(7-2-8-17)10-3-1-4-10/h5-6,9-10,17H,1-4,7-8H2
InChIKeyFUFMFFRSSUCKFL-UHFFFAOYSA-N
XLogP2.48
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[N-cyclobutyl-4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 102869037
N-cyclobutyl-2-fluoro-N-(3-hydroxypropyl)-4-nitrobenzamide
CID 102866417
3-(4-amino-N-cyclobutyl-2-fluoroanilino)propan-1-ol
CID 102859257
2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol
CID 102864279
4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 102846700
3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol
CID 102868477
1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone
CID 102863301
3-(N-cyclobutyl-2-nitroanilino)propan-1-ol
CID 102846754
4-N-ethyl-4-N-(2-fluoro-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79111478
1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
CID 102846752
3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315452
2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid
CID 54994781

Frequently Asked Questions

What is the IUPAC name of 3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol?
The IUPAC name of 3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol (CID 102846778) is 3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol?
The canonical SMILES for 3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol is O=[N+]([O-])c1ccc(N(CCCO)C2CCC2)c(F)c1.
What is the InChIKey of 3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol?
The InChIKey is FUFMFFRSSUCKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c14-12-9-11(16(18)19)5-6-13(12)15(7-2-8-17)10-3-1-4-10/h5-6,9-10,17H,1-4,7-8H2.
What are the key properties of 3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol?
3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol has a molecular weight of 268.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol is sourced from PubChem (CID 102846778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).