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

C12H14FNO2 — CID 166666897

IUPAC2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene
SMILESCC(C)COc1ccc(CN=C=O)cc1F
InChIInChI=1S/C12H14FNO2/c1-9(2)7-16-12-4-3-10(5-11(12)13)6-14-8-15/h3-5,9H,6-7H2,1-2H3
InChIKeyJPSBWARZXHYMKC-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.70
Rot. Bonds5

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

2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene (PubChem CID 166666897) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene
PubChem CID166666897
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene
SMILESCC(C)COc1ccc(CN=C=O)cc1F
InChIInChI=1S/C12H14FNO2/c1-9(2)7-16-12-4-3-10(5-11(12)13)6-14-8-15/h3-5,9H,6-7H2,1-2H3
InChIKeyJPSBWARZXHYMKC-UHFFFAOYSA-N
XLogP2.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.70
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-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene
CID 160560707
1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
CID 57430093
1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene
CID 95440368
2-fluoro-4-[4-(4-methylphenyl)phenyl]-1-(2-methylpropoxy)benzene
CID 144809365
4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene
CID 169354128
2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol
CID 117284995
2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
CID 117286578
1-fluoro-4,5-dimethyl-2-(2-methylpropoxy)benzene
CID 154939698
4-ethenyl-2-fluoro-1-(2-methylpropoxy)benzene
CID 154824759
3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane
CID 117350421
5-[3-fluoro-4-(2-methylpropoxy)phenyl]furan-2-carbaldehyde
CID 169334432
1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene
CID 163837675

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene?
The IUPAC name of 2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene (CID 166666897) is 2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene.
What is the SMILES notation for 2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene?
The canonical SMILES for 2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene is CC(C)COc1ccc(CN=C=O)cc1F.
What is the InChIKey of 2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene?
The InChIKey is JPSBWARZXHYMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-9(2)7-16-12-4-3-10(5-11(12)13)6-14-8-15/h3-5,9H,6-7H2,1-2H3.
What are the key properties of 2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene?
2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene has a molecular weight of 223.25 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene is sourced from PubChem (CID 166666897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).