3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol

C13H16FIN2O3 — CID 102868477

IUPAC3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol
SMILESO=[N+]([O-])c1cc(I)c(F)cc1N(CCCO)C1CCC1
InChIInChI=1S/C13H16FIN2O3/c14-10-7-12(13(17(19)20)8-11(10)15)16(5-2-6-18)9-3-1-4-9/h7-9,18H,1-6H2
InChIKeyDDEMWZCYBARFSO-UHFFFAOYSA-N
MW394.18 g/mol
LogP3.08
Rot. Bonds6

About 3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol

3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol (PubChem CID 102868477) has the molecular formula C13H16FIN2O3 and a molecular weight of 394.18 g/mol. Its IUPAC name is 3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol
PubChem CID102868477
Molecular FormulaC13H16FIN2O3
Molecular Weight394.18 g/mol
Exact Mass394.02
IUPAC Name3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol
SMILESO=[N+]([O-])c1cc(I)c(F)cc1N(CCCO)C1CCC1
InChIInChI=1S/C13H16FIN2O3/c14-10-7-12(13(17(19)20)8-11(10)15)16(5-2-6-18)9-3-1-4-9/h7-9,18H,1-6H2
InChIKeyDDEMWZCYBARFSO-UHFFFAOYSA-N
XLogP3.08
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(N-cyclobutyl-5-fluoro-4-iodo-2-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-(4-chloro-N-cyclopentyl-5-fluoro-2-nitroanilino)ethanol
CID 66079579
3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol
CID 102846778
2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol
CID 116739642
3-(N-cyclobutyl-2-nitroanilino)propan-1-ol
CID 102846754
1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
CID 102846752
2-(N-cyclohexyl-4-iodo-2-nitroanilino)ethanol
CID 66080534
N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 66101057
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612
N-cyclobutyl-3-fluoro-N-(3-hydroxypropyl)-4-nitrobenzamide
CID 102861502
3-(4-amino-N-cyclobutyl-2-fluoroanilino)propan-1-ol
CID 102859257
3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol
CID 102864189

Frequently Asked Questions

What is the IUPAC name of 3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol?
The IUPAC name of 3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol (CID 102868477) is 3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol?
The canonical SMILES for 3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol is O=[N+]([O-])c1cc(I)c(F)cc1N(CCCO)C1CCC1.
What is the InChIKey of 3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol?
The InChIKey is DDEMWZCYBARFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FIN2O3/c14-10-7-12(13(17(19)20)8-11(10)15)16(5-2-6-18)9-3-1-4-9/h7-9,18H,1-6H2.
What are the key properties of 3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol?
3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol has a molecular weight of 394.18 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 102868477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).