4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane

C14H16FNO3 — CID 82091697

IUPAC4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane
SMILESCOc1ccc(F)cc1C1(CN=C=O)CCOCC1
InChIInChI=1S/C14H16FNO3/c1-18-13-3-2-11(15)8-12(13)14(9-16-10-17)4-6-19-7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKeyABKMWTYOMDXIFO-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.22
Rot. Bonds4

About 4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane

4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane (PubChem CID 82091697) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane
PubChem CID82091697
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane
SMILESCOc1ccc(F)cc1C1(CN=C=O)CCOCC1
InChIInChI=1S/C14H16FNO3/c1-18-13-3-2-11(15)8-12(13)14(9-16-10-17)4-6-19-7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKeyABKMWTYOMDXIFO-UHFFFAOYSA-N
XLogP2.22
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene
CID 82087101
4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane
CID 82089670
4-(5-fluoro-2-methoxyphenyl)oxan-4-amine
CID 80503676
4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane
CID 82085811
4-(5-fluoro-2-methoxyphenyl)oxepan-4-amine
CID 82770544
2-fluoro-4-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene
CID 82087098
4-[(5-fluoro-2-methoxyphenyl)methyl]oxan-4-amine
CID 83824702
4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane
CID 82090489
4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene
CID 82089891
2-(5-fluoro-2-methoxyphenyl)-2-propyl-1,3-dioxolane
CID 83959412
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
[4-(5-fluoro-2-methoxyphenyl)-1-methylpiperidin-4-yl]methanol
CID 82088194

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane (CID 82091697) is 4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane is COc1ccc(F)cc1C1(CN=C=O)CCOCC1.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane?
The InChIKey is ABKMWTYOMDXIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-18-13-3-2-11(15)8-12(13)14(9-16-10-17)4-6-19-7-5-14/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane?
4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane has a molecular weight of 265.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane is sourced from PubChem (CID 82091697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).