1-fluoro-3-isocyanato-2-propan-2-yloxybenzene

C10H10FNO2 — CID 169354358

IUPAC1-fluoro-3-isocyanato-2-propan-2-yloxybenzene
SMILESCC(C)Oc1c(F)cccc1N=C=O
InChIInChI=1S/C10H10FNO2/c1-7(2)14-10-8(11)4-3-5-9(10)12-6-13/h3-5,7H,1-2H3
InChIKeyKRNAMZVJVFOGSH-UHFFFAOYSA-N
MW195.19 g/mol
LogP2.58
Rot. Bonds3

About 1-fluoro-3-isocyanato-2-propan-2-yloxybenzene

1-fluoro-3-isocyanato-2-propan-2-yloxybenzene (PubChem CID 169354358) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is 1-fluoro-3-isocyanato-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-fluoro-3-isocyanato-2-propan-2-yloxybenzene
PubChem CID169354358
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name1-fluoro-3-isocyanato-2-propan-2-yloxybenzene
SMILESCC(C)Oc1c(F)cccc1N=C=O
InChIInChI=1S/C10H10FNO2/c1-7(2)14-10-8(11)4-3-5-9(10)12-6-13/h3-5,7H,1-2H3
InChIKeyKRNAMZVJVFOGSH-UHFFFAOYSA-N
XLogP2.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 52.58
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'}

Analyze 1-fluoro-3-isocyanato-2-propan-2-yloxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate
CID 169363013
2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline
CID 169354140
1,4-diisocyanatonaphthalene
CID 11948529
2-bromo-1,3-diisocyanatobenzene;ethane
CID 159499230
2-fluoro-3-isocyanato-N,N-dimethylaniline
CID 83382925
1-chloro-3-isocyanato-2-propoxybenzene
CID 169352960
3-(2,6-difluorophenoxy)butan-2-ol
CID 81269905
(4-fluoro-3-isocyanatophenyl) acetate
CID 169355152
2-iodo-1-isocyanato-3-methoxybenzene
CID 91870840
2-chloro-1-isocyanato-3-methoxybenzene
CID 21184848
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
1,3-diisocyanato-2-propylbenzene
CID 141450228

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-isocyanato-2-propan-2-yloxybenzene?
The IUPAC name of 1-fluoro-3-isocyanato-2-propan-2-yloxybenzene (CID 169354358) is 1-fluoro-3-isocyanato-2-propan-2-yloxybenzene.
What is the SMILES notation for 1-fluoro-3-isocyanato-2-propan-2-yloxybenzene?
The canonical SMILES for 1-fluoro-3-isocyanato-2-propan-2-yloxybenzene is CC(C)Oc1c(F)cccc1N=C=O.
What is the InChIKey of 1-fluoro-3-isocyanato-2-propan-2-yloxybenzene?
The InChIKey is KRNAMZVJVFOGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-7(2)14-10-8(11)4-3-5-9(10)12-6-13/h3-5,7H,1-2H3.
What are the key properties of 1-fluoro-3-isocyanato-2-propan-2-yloxybenzene?
1-fluoro-3-isocyanato-2-propan-2-yloxybenzene has a molecular weight of 195.19 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-isocyanato-2-propan-2-yloxybenzene is sourced from PubChem (CID 169354358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).