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

C11H13FN2O3 — CID 115669115

IUPAC1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
SMILESO=[N+]([O-])c1c(F)cccc1NCC1(O)CCC1
InChIInChI=1S/C11H13FN2O3/c12-8-3-1-4-9(10(8)14(16)17)13-7-11(15)5-2-6-11/h1,3-4,13,15H,2,5-7H2
InChIKeyUDKKDPLAKYNECT-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.06
Rot. Bonds4

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

1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol (PubChem CID 115669115) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
PubChem CID115669115
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
SMILESO=[N+]([O-])c1c(F)cccc1NCC1(O)CCC1
InChIInChI=1S/C11H13FN2O3/c12-8-3-1-4-9(10(8)14(16)17)13-7-11(15)5-2-6-11/h1,3-4,13,15H,2,5-7H2
InChIKeyUDKKDPLAKYNECT-UHFFFAOYSA-N
XLogP2.06
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.06
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

2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
CID 114749635
1-[(2,3-difluoroanilino)methyl]cyclohexan-1-ol
CID 61077001
4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol
CID 81131567
1-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 62404749
1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115689232
1-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 65110529
1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol
CID 65122641
3-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 66005060
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 66110483
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805
N,3-difluoro-2-nitroaniline
CID 87619715
2-(3-fluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 60789586

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol?
The IUPAC name of 1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol (CID 115669115) is 1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol?
The canonical SMILES for 1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol is O=[N+]([O-])c1c(F)cccc1NCC1(O)CCC1.
What is the InChIKey of 1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol?
The InChIKey is UDKKDPLAKYNECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c12-8-3-1-4-9(10(8)14(16)17)13-7-11(15)5-2-6-11/h1,3-4,13,15H,2,5-7H2.
What are the key properties of 1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol?
1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol has a molecular weight of 240.23 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol is sourced from PubChem (CID 115669115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).