2-(2-fluoro-5-isocyanophenoxy)oxane

C12H12FNO2 — CID 140655223

IUPAC2-(2-fluoro-5-isocyanophenoxy)oxane
SMILES[C-]#[N+]c1ccc(F)c(OC2CCCCO2)c1
InChIInChI=1S/C12H12FNO2/c1-14-9-5-6-10(13)11(8-9)16-12-4-2-3-7-15-12/h5-6,8,12H,2-4,7H2
InChIKeyBNAQSHFLEWKQSB-UHFFFAOYSA-N
MW221.23 g/mol
LogP3.28
Rot. Bonds2

About 2-(2-fluoro-5-isocyanophenoxy)oxane

2-(2-fluoro-5-isocyanophenoxy)oxane (PubChem CID 140655223) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-(2-fluoro-5-isocyanophenoxy)oxane.

Molecular Properties

Compound Name2-(2-fluoro-5-isocyanophenoxy)oxane
PubChem CID140655223
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name2-(2-fluoro-5-isocyanophenoxy)oxane
SMILES[C-]#[N+]c1ccc(F)c(OC2CCCCO2)c1
InChIInChI=1S/C12H12FNO2/c1-14-9-5-6-10(13)11(8-9)16-12-4-2-3-7-15-12/h5-6,8,12H,2-4,7H2
InChIKeyBNAQSHFLEWKQSB-UHFFFAOYSA-N
XLogP3.28
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-fluoro-5-isocyanophenoxy)oxane with MolForge

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

Launch Full Analysis

Related Compounds

2-(5-fluoro-2-isocyanophenoxy)oxolane
CID 57327305
(2R)-2-[2-[(2R)-oxan-2-yl]oxyphenoxy]oxane
CID 6932695
4-fluoro-2-(oxan-2-yloxy)aniline
CID 155295982
2-(2,5-dimethylphenoxy)oxane
CID 15305690
[4-borono-2,5-bis(oxan-2-yloxy)phenyl]boronic acid
CID 25242206
2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol
CID 141392854
methyl 2-fluoro-4-(oxan-2-yloxy)benzoate
CID 167443714
2-[2-(2-fluoroethynyl)phenoxy]oxane
CID 139891830
1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone
CID 121005777
2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane
CID 67128227
(2S)-2-(2-ethynylphenoxy)oxane
CID 86326828
3-chloro-4-(oxan-2-yloxy)benzaldehyde
CID 87515620

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-isocyanophenoxy)oxane?
The IUPAC name of 2-(2-fluoro-5-isocyanophenoxy)oxane (CID 140655223) is 2-(2-fluoro-5-isocyanophenoxy)oxane.
What is the SMILES notation for 2-(2-fluoro-5-isocyanophenoxy)oxane?
The canonical SMILES for 2-(2-fluoro-5-isocyanophenoxy)oxane is [C-]#[N+]c1ccc(F)c(OC2CCCCO2)c1.
What is the InChIKey of 2-(2-fluoro-5-isocyanophenoxy)oxane?
The InChIKey is BNAQSHFLEWKQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-14-9-5-6-10(13)11(8-9)16-12-4-2-3-7-15-12/h5-6,8,12H,2-4,7H2.
What are the key properties of 2-(2-fluoro-5-isocyanophenoxy)oxane?
2-(2-fluoro-5-isocyanophenoxy)oxane has a molecular weight of 221.23 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-isocyanophenoxy)oxane is sourced from PubChem (CID 140655223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).