1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene

C19H16F2N2 — CID 167651183

IUPAC1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene
SMILES[C-]#[N+]C1(c2ccc(F)cc2)CCC1.[C-]#[N+]Cc1ccc(F)cc1
InChIInChI=1S/C11H10FN.C8H6FN/c1-13-11(7-2-8-11)9-3-5-10(12)6-4-9;1-10-6-7-2-4-8(9)5-3-7/h3-6H,2,7-8H2;2-5H,6H2
InChIKeyQPKPRZOSWVASMN-UHFFFAOYSA-N
MW310.35 g/mol
LogP5.37
Rot. Bonds2

About 1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene

1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene (PubChem CID 167651183) has the molecular formula C19H16F2N2 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene
PubChem CID167651183
Molecular FormulaC19H16F2N2
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene
SMILES[C-]#[N+]C1(c2ccc(F)cc2)CCC1.[C-]#[N+]Cc1ccc(F)cc1
InChIInChI=1S/C11H10FN.C8H6FN/c1-13-11(7-2-8-11)9-3-5-10(12)6-4-9;1-10-6-7-2-4-8(9)5-3-7/h3-6H,2,7-8H2;2-5H,6H2
InChIKeyQPKPRZOSWVASMN-UHFFFAOYSA-N
XLogP5.37
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.35
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene?
The IUPAC name of 1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene (CID 167651183) is 1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene.
What is the SMILES notation for 1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene?
The canonical SMILES for 1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene is [C-]#[N+]C1(c2ccc(F)cc2)CCC1.[C-]#[N+]Cc1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene?
The InChIKey is QPKPRZOSWVASMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN.C8H6FN/c1-13-11(7-2-8-11)9-3-5-10(12)6-4-9;1-10-6-7-2-4-8(9)5-3-7/h3-6H,2,7-8H2;2-5H,6H2.
What are the key properties of 1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene?
1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene has a molecular weight of 310.35 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1-isocyanocyclobutyl)benzene;1-fluoro-4-(isocyanomethyl)benzene is sourced from PubChem (CID 167651183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).