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

C12H12FNO2 — CID 117315342

IUPAC2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene
SMILESCOCc1cccc(C2(N=C=O)CC2)c1F
InChIInChI=1S/C12H12FNO2/c1-16-7-9-3-2-4-10(11(9)13)12(5-6-12)14-8-15/h2-4H,5-7H2,1H3
InChIKeyYQIQEQYQIYUBEZ-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.30
Rot. Bonds4

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

2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene (PubChem CID 117315342) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene
PubChem CID117315342
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene
SMILESCOCc1cccc(C2(N=C=O)CC2)c1F
InChIInChI=1S/C12H12FNO2/c1-16-7-9-3-2-4-10(11(9)13)12(5-6-12)14-8-15/h2-4H,5-7H2,1H3
InChIKeyYQIQEQYQIYUBEZ-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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Related Compounds

2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene
CID 117447707
2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene
CID 117284984
2-[2-fluoro-3-(methoxymethyl)phenyl]-2-methylpyrrolidine
CID 117320154
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117334412
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
[1-[2-fluoro-3-(methoxymethyl)phenyl]cyclobutyl]methanamine
CID 117320226
1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol
CID 117112481
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
CID 84787808
4-(1-isocyanatocyclopentyl)-5-(methoxymethyl)-1,3-benzodioxole
CID 117440083

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene?
The IUPAC name of 2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene (CID 117315342) is 2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene.
What is the SMILES notation for 2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene?
The canonical SMILES for 2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene is COCc1cccc(C2(N=C=O)CC2)c1F.
What is the InChIKey of 2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene?
The InChIKey is YQIQEQYQIYUBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-16-7-9-3-2-4-10(11(9)13)12(5-6-12)14-8-15/h2-4H,5-7H2,1H3.
What are the key properties of 2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene?
2-fluoro-1-(1-isocyanatocyclopropyl)-3-(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 2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene is sourced from PubChem (CID 117315342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).