4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline

C12H13FN2O — CID 123579140

IUPAC4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline
SMILES[C-]#[N+]C1(Nc2ccc(F)c(OC)c2)CCC1
InChIInChI=1S/C12H13FN2O/c1-14-12(6-3-7-12)15-9-4-5-10(13)11(8-9)16-2/h4-5,8,15H,3,6-7H2,2H3
InChIKeyRQYFUBDZDVRVDJ-UHFFFAOYSA-N
MW220.25 g/mol
LogP3.05
Rot. Bonds3

About 4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline

4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline (PubChem CID 123579140) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline.

Molecular Properties

Compound Name4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline
PubChem CID123579140
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline
SMILES[C-]#[N+]C1(Nc2ccc(F)c(OC)c2)CCC1
InChIInChI=1S/C12H13FN2O/c1-14-12(6-3-7-12)15-9-4-5-10(13)11(8-9)16-2/h4-5,8,15H,3,6-7H2,2H3
InChIKeyRQYFUBDZDVRVDJ-UHFFFAOYSA-N
XLogP3.05
TPSA25.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline?
The IUPAC name of 4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline (CID 123579140) is 4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline.
What is the SMILES notation for 4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline?
The canonical SMILES for 4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline is [C-]#[N+]C1(Nc2ccc(F)c(OC)c2)CCC1.
What is the InChIKey of 4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline?
The InChIKey is RQYFUBDZDVRVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-14-12(6-3-7-12)15-9-4-5-10(13)11(8-9)16-2/h4-5,8,15H,3,6-7H2,2H3.
What are the key properties of 4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline?
4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline has a molecular weight of 220.25 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1-isocyanocyclobutyl)-3-methoxyaniline is sourced from PubChem (CID 123579140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).