2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene

C14H16FNO2 — CID 117375904

IUPAC2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene
SMILESCOCc1cccc(C2(N=C=O)CCCC2)c1F
InChIInChI=1S/C14H16FNO2/c1-18-9-11-5-4-6-12(13(11)15)14(16-10-17)7-2-3-8-14/h4-6H,2-3,7-9H2,1H3
InChIKeyXYECQXXZARGFGN-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.08
Rot. Bonds4

About 2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene

2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene (PubChem CID 117375904) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene
PubChem CID117375904
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene
SMILESCOCc1cccc(C2(N=C=O)CCCC2)c1F
InChIInChI=1S/C14H16FNO2/c1-18-9-11-5-4-6-12(13(11)15)14(16-10-17)7-2-3-8-14/h4-6H,2-3,7-9H2,1H3
InChIKeyXYECQXXZARGFGN-UHFFFAOYSA-N
XLogP3.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene?
The IUPAC name of 2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene (CID 117375904) is 2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene.
What is the SMILES notation for 2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene?
The canonical SMILES for 2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene is COCc1cccc(C2(N=C=O)CCCC2)c1F.
What is the InChIKey of 2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene?
The InChIKey is XYECQXXZARGFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-18-9-11-5-4-6-12(13(11)15)14(16-10-17)7-2-3-8-14/h4-6H,2-3,7-9H2,1H3.
What are the key properties of 2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene?
2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene has a molecular weight of 249.28 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(1-isocyanatocyclopentyl)-3-(methoxymethyl)benzene is sourced from PubChem (CID 117375904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).