1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole

C11H8FN3O — CID 117308930

IUPAC1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole
SMILESO=C=NCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C11H8FN3O/c12-10-5-9(6-14-8-16)1-2-11(10)15-4-3-13-7-15/h1-5,7H,6H2
InChIKeyKWKOPCRQVPRMCS-UHFFFAOYSA-N
MW217.20 g/mol
LogP1.85
Rot. Bonds3

About 1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole

1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole (PubChem CID 117308930) has the molecular formula C11H8FN3O and a molecular weight of 217.20 g/mol. Its IUPAC name is 1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole.

Molecular Properties

Compound Name1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole
PubChem CID117308930
Molecular FormulaC11H8FN3O
Molecular Weight217.20 g/mol
Exact Mass217.07
IUPAC Name1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole
SMILESO=C=NCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C11H8FN3O/c12-10-5-9(6-14-8-16)1-2-11(10)15-4-3-13-7-15/h1-5,7H,6H2
InChIKeyKWKOPCRQVPRMCS-UHFFFAOYSA-N
XLogP1.85
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole
CID 117339560
O-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]hydroxylamine
CID 117295563
1-[2-(isocyanatomethyl)phenyl]imidazole
CID 117288380
ethane;1-(2-fluoro-4-methylphenyl)imidazole
CID 143815689
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pyrimidin-2-amine
CID 47406236
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methylbenzenesulfonamide
CID 47958616
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180375
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-phenylaniline
CID 166247503
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111129985
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111868088
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 47933212
3-fluoro-4-imidazol-1-ylbenzenesulfinic acid
CID 68530217

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole?
The IUPAC name of 1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole (CID 117308930) is 1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole.
What is the SMILES notation for 1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole?
The canonical SMILES for 1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole is O=C=NCc1ccc(-n2ccnc2)c(F)c1.
What is the InChIKey of 1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole?
The InChIKey is KWKOPCRQVPRMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O/c12-10-5-9(6-14-8-16)1-2-11(10)15-4-3-13-7-15/h1-5,7H,6H2.
What are the key properties of 1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole?
1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole has a molecular weight of 217.20 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole is sourced from PubChem (CID 117308930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).