4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene

C11H12FNO2 — CID 169354128

IUPAC4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene
SMILESCC(C)COc1ccc(F)cc1N=C=O
InChIInChI=1S/C11H12FNO2/c1-8(2)6-15-11-4-3-9(12)5-10(11)13-7-14/h3-5,8H,6H2,1-2H3
InChIKeyFCGPVHFHDMUUDI-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.83
Rot. Bonds4

About 4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene

4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene (PubChem CID 169354128) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene
PubChem CID169354128
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene
SMILESCC(C)COc1ccc(F)cc1N=C=O
InChIInChI=1S/C11H12FNO2/c1-8(2)6-15-11-4-3-9(12)5-10(11)13-7-14/h3-5,8H,6H2,1-2H3
InChIKeyFCGPVHFHDMUUDI-UHFFFAOYSA-N
XLogP2.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.83
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

4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene
CID 169354889
2-chloro-N'-[5-fluoro-2-(2-methylpropoxy)phenyl]ethanimidamide
CID 169367676
5-fluoro-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 78986424
2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene
CID 166666897
1-(chloromethyl)-4-fluoro-2-isocyanatobenzene
CID 3017728
N-ethyl-1-[4-fluoro-2-(2-methylpropoxy)phenyl]ethanamine
CID 63066393
ethyl 4-fluoro-2-isocyanatobenzenesulfonate
CID 175496004
(2R)-3-(2,4-difluorophenoxy)-2-methylpropanoic acid
CID 59456425
1-[5-fluoro-2-[2-(2-methylpropoxy)ethoxy]phenyl]propan-2-amine
CID 107700851
4-fluoro-2-[2-(2-methylpropoxy)ethoxy]aniline
CID 106446718
1-(2-chloro-4-fluorophenoxy)propan-2-ol
CID 65277724
2-fluoro-4-[4-(4-methylphenyl)phenyl]-1-(2-methylpropoxy)benzene
CID 144809365

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene?
The IUPAC name of 4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene (CID 169354128) is 4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene.
What is the SMILES notation for 4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene?
The canonical SMILES for 4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene is CC(C)COc1ccc(F)cc1N=C=O.
What is the InChIKey of 4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene?
The InChIKey is FCGPVHFHDMUUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-8(2)6-15-11-4-3-9(12)5-10(11)13-7-14/h3-5,8H,6H2,1-2H3.
What are the key properties of 4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene?
4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene has a molecular weight of 209.22 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene is sourced from PubChem (CID 169354128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).