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

C12H12FNO2 — CID 117315345

IUPAC1-fluoro-4-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene
SMILESCOCc1cc(C2(N=C=O)CC2)ccc1F
InChIInChI=1S/C12H12FNO2/c1-16-7-9-6-10(2-3-11(9)13)12(4-5-12)14-8-15/h2-3,6H,4-5,7H2,1H3
InChIKeyHOUIKJTVWMTEGD-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.30
Rot. Bonds4

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

1-fluoro-4-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene (PubChem CID 117315345) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 1-fluoro-4-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene
PubChem CID117315345
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name1-fluoro-4-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene
SMILESCOCc1cc(C2(N=C=O)CC2)ccc1F
InChIInChI=1S/C12H12FNO2/c1-16-7-9-6-10(2-3-11(9)13)12(4-5-12)14-8-15/h2-3,6H,4-5,7H2,1H3
InChIKeyHOUIKJTVWMTEGD-UHFFFAOYSA-N
XLogP2.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.30
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-isocyanatocyclopropyl)-2-(methoxymethyl)benzene?
The IUPAC name of 1-fluoro-4-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene (CID 117315345) is 1-fluoro-4-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene.
What is the SMILES notation for 1-fluoro-4-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene?
The canonical SMILES for 1-fluoro-4-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene is COCc1cc(C2(N=C=O)CC2)ccc1F.
What is the InChIKey of 1-fluoro-4-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene?
The InChIKey is HOUIKJTVWMTEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-16-7-9-6-10(2-3-11(9)13)12(4-5-12)14-8-15/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-fluoro-4-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene?
1-fluoro-4-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene has a molecular weight of 221.23 g/mol, XLogP of 2.30, 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-isocyanatocyclopropyl)-2-(methoxymethyl)benzene is sourced from PubChem (CID 117315345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).