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

C13H14FNO2 — CID 117341988

IUPAC1-fluoro-4-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene
SMILESCOCc1cc(C2(N=C=O)CCC2)ccc1F
InChIInChI=1S/C13H14FNO2/c1-17-8-10-7-11(3-4-12(10)14)13(15-9-16)5-2-6-13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyXFISTRZUUNKOGP-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.69
Rot. Bonds4

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

1-fluoro-4-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene (PubChem CID 117341988) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-fluoro-4-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene
PubChem CID117341988
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name1-fluoro-4-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene
SMILESCOCc1cc(C2(N=C=O)CCC2)ccc1F
InChIInChI=1S/C13H14FNO2/c1-17-8-10-7-11(3-4-12(10)14)13(15-9-16)5-2-6-13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyXFISTRZUUNKOGP-UHFFFAOYSA-N
XLogP2.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.69
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-isocyanatocyclobutyl)-2-(methoxymethyl)benzene?
The IUPAC name of 1-fluoro-4-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene (CID 117341988) is 1-fluoro-4-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene.
What is the SMILES notation for 1-fluoro-4-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene?
The canonical SMILES for 1-fluoro-4-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene is COCc1cc(C2(N=C=O)CCC2)ccc1F.
What is the InChIKey of 1-fluoro-4-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene?
The InChIKey is XFISTRZUUNKOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-17-8-10-7-11(3-4-12(10)14)13(15-9-16)5-2-6-13/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 1-fluoro-4-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene?
1-fluoro-4-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene has a molecular weight of 235.26 g/mol, XLogP of 2.69, 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-isocyanatocyclobutyl)-2-(methoxymethyl)benzene is sourced from PubChem (CID 117341988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).