1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene

C12H12FN — CID 105443631

IUPAC1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene
SMILES[C-]#[N+]CC1(c2ccccc2F)CCC1
InChIInChI=1S/C12H12FN/c1-14-9-12(7-4-8-12)10-5-2-3-6-11(10)13/h2-3,5-6H,4,7-9H2
InChIKeyXLAVYVAIPOPXHD-UHFFFAOYSA-N
MW189.23 g/mol
LogP3.17
Rot. Bonds2

About 1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene

1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene (PubChem CID 105443631) has the molecular formula C12H12FN and a molecular weight of 189.23 g/mol. Its IUPAC name is 1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene
PubChem CID105443631
Molecular FormulaC12H12FN
Molecular Weight189.23 g/mol
Exact Mass189.10
IUPAC Name1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene
SMILES[C-]#[N+]CC1(c2ccccc2F)CCC1
InChIInChI=1S/C12H12FN/c1-14-9-12(7-4-8-12)10-5-2-3-6-11(10)13/h2-3,5-6H,4,7-9H2
InChIKeyXLAVYVAIPOPXHD-UHFFFAOYSA-N
XLogP3.17
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(isocyanomethyl)cyclopentyl]phenol
CID 105453650
1-[1-(bromomethyl)cyclobutyl]-2-fluorobenzene
CID 83693048
1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene
CID 105453653
[1-(2-fluorophenyl)cyclopentyl]methanamine;hydrochloride
CID 74890008
2-[1-(2-fluorophenyl)cyclohexyl]ethanamine
CID 82080099
1-fluoro-3-[1-(isocyanomethyl)cyclobutyl]benzene
CID 105443630
1-[1-(2-fluorophenyl)cyclohexyl]-N-methylmethanamine
CID 62595690
1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene
CID 105471453
N-[[1-(2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine
CID 63516012
[2-(2-fluorophenyl)spiro[3.4]octan-2-yl]methanamine
CID 65003215
N-[[1-(2-fluorophenyl)cyclopropyl]methyl]formamide
CID 110477207
1-fluoro-2-[1-(2-fluorophenyl)cyclohexyl]benzene
CID 22420549

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene?
The IUPAC name of 1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene (CID 105443631) is 1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene.
What is the SMILES notation for 1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene?
The canonical SMILES for 1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene is [C-]#[N+]CC1(c2ccccc2F)CCC1.
What is the InChIKey of 1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene?
The InChIKey is XLAVYVAIPOPXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN/c1-14-9-12(7-4-8-12)10-5-2-3-6-11(10)13/h2-3,5-6H,4,7-9H2.
What are the key properties of 1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene?
1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene has a molecular weight of 189.23 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene is sourced from PubChem (CID 105443631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).