1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene

C14H16FNO2 — CID 117375907

IUPAC1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene
SMILESCOCc1cc(C2(N=C=O)CCCC2)ccc1F
InChIInChI=1S/C14H16FNO2/c1-18-9-11-8-12(4-5-13(11)15)14(16-10-17)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyWCGVCUHPEDOQSQ-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.08
Rot. Bonds4

About 1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene

1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene (PubChem CID 117375907) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene
PubChem CID117375907
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene
SMILESCOCc1cc(C2(N=C=O)CCCC2)ccc1F
InChIInChI=1S/C14H16FNO2/c1-18-9-11-8-12(4-5-13(11)15)14(16-10-17)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyWCGVCUHPEDOQSQ-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 1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene?
The IUPAC name of 1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene (CID 117375907) is 1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene.
What is the SMILES notation for 1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene?
The canonical SMILES for 1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene is COCc1cc(C2(N=C=O)CCCC2)ccc1F.
What is the InChIKey of 1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene?
The InChIKey is WCGVCUHPEDOQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-18-9-11-8-12(4-5-13(11)15)14(16-10-17)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene?
1-fluoro-4-(1-isocyanatocyclopentyl)-2-(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 1-fluoro-4-(1-isocyanatocyclopentyl)-2-(methoxymethyl)benzene is sourced from PubChem (CID 117375907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).