3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol

C11H12BrFN2O3 — CID 116737225

IUPAC3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCC1CC(O)C1
InChIInChI=1S/C11H12BrFN2O3/c12-8-3-10(11(15(17)18)4-9(8)13)14-5-6-1-7(16)2-6/h3-4,6-7,14,16H,1-2,5H2
InChIKeyCIDCYSYBTZYZLP-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.68
Rot. Bonds4

About 3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol

3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol (PubChem CID 116737225) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is 3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
PubChem CID116737225
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC Name3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCC1CC(O)C1
InChIInChI=1S/C11H12BrFN2O3/c12-8-3-10(11(15(17)18)4-9(8)13)14-5-6-1-7(16)2-6/h3-4,6-7,14,16H,1-2,5H2
InChIKeyCIDCYSYBTZYZLP-UHFFFAOYSA-N
XLogP2.68
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.68
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
[2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 116737220
4-bromo-5-fluoro-N-[(4-methylcyclohexyl)methyl]-2-nitroaniline
CID 66110279
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid
CID 82784036
5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
CID 116737100
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130136
5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline
CID 116737320
2-(5-bromo-4-fluoro-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 116737296
2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757084
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol?
The IUPAC name of 3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol (CID 116737225) is 3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol is O=[N+]([O-])c1cc(F)c(Br)cc1NCC1CC(O)C1.
What is the InChIKey of 3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol?
The InChIKey is CIDCYSYBTZYZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c12-8-3-10(11(15(17)18)4-9(8)13)14-5-6-1-7(16)2-6/h3-4,6-7,14,16H,1-2,5H2.
What are the key properties of 3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol?
3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol has a molecular weight of 319.13 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol is sourced from PubChem (CID 116737225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).