4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene

C11H12FNO3 — CID 169354889

IUPAC4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene
SMILESCOCCCOc1ccc(F)cc1N=C=O
InChIInChI=1S/C11H12FNO3/c1-15-5-2-6-16-11-4-3-9(12)7-10(11)13-8-14/h3-4,7H,2,5-6H2,1H3
InChIKeyRXAJJOIRBHAHNG-UHFFFAOYSA-N
MW225.22 g/mol
LogP2.21
Rot. Bonds6

About 4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene

4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene (PubChem CID 169354889) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene.

Molecular Properties

Compound Name4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene
PubChem CID169354889
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene
SMILESCOCCCOc1ccc(F)cc1N=C=O
InChIInChI=1S/C11H12FNO3/c1-15-5-2-6-16-11-4-3-9(12)7-10(11)13-8-14/h3-4,7H,2,5-6H2,1H3
InChIKeyRXAJJOIRBHAHNG-UHFFFAOYSA-N
XLogP2.21
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene
CID 169354128
5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177563
5-fluoro-2-(4-methoxybutoxy)aniline
CID 104646776
[5-fluoro-2-(4-methoxybutoxy)phenyl]boronic acid
CID 104648202
trifluoro-[5-fluoro-2-(4-methoxybutoxy)phenyl]boranuide
CID 104648215
5-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzenesulfonyl chloride
CID 103409266
3-[5-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 103411388
sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate
CID 165454527
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 104559855
1-(chloromethyl)-4-fluoro-2-isocyanatobenzene
CID 3017728
trifluoro-[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boranuide
CID 103410551
[4-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]boronic acid
CID 103410549

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene?
The IUPAC name of 4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene (CID 169354889) is 4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene.
What is the SMILES notation for 4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene?
The canonical SMILES for 4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene is COCCCOc1ccc(F)cc1N=C=O.
What is the InChIKey of 4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene?
The InChIKey is RXAJJOIRBHAHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-15-5-2-6-16-11-4-3-9(12)7-10(11)13-8-14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene?
4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene has a molecular weight of 225.22 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene is sourced from PubChem (CID 169354889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).