ethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole

C15H18FN3O — CID 90885818

IUPACethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole
SMILESCC.O=C=NCCc1cncn1Cc1cccc(F)c1
InChIInChI=1S/C13H12FN3O.C2H6/c14-12-3-1-2-11(6-12)8-17-9-16-7-13(17)4-5-15-10-18;1-2/h1-3,6-7,9H,4-5,8H2;1-2H3
InChIKeyWFJLEOLIKIRLJR-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.97
Rot. Bonds5

About ethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole

ethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole (PubChem CID 90885818) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is ethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole.

Molecular Properties

Compound Nameethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole
PubChem CID90885818
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Nameethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole
SMILESCC.O=C=NCCc1cncn1Cc1cccc(F)c1
InChIInChI=1S/C13H12FN3O.C2H6/c14-12-3-1-2-11(6-12)8-17-9-16-7-13(17)4-5-15-10-18;1-2/h1-3,6-7,9H,4-5,8H2;1-2H3
InChIKeyWFJLEOLIKIRLJR-UHFFFAOYSA-N
XLogP2.97
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.97
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

ethane;5-ethyl-1-[(3-fluorophenyl)methyl]imidazole
CID 91389513
ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate
CID 90980273
ethane;1-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-3-[2-(2-methylphenoxy)phenyl]urea
CID 91291026
2-(3-benzylimidazol-4-yl)ethanamine
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4-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]-4-methylpiperidine
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3-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]pyridin-4-amine
CID 114717841
1-benzyl-5-butylimidazole
CID 10059100
3-[(3-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 95921531
1-[(3-fluorophenyl)methyl]-5-(3-methylpyrrolidin-3-yl)imidazole
CID 114717837
[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]methanamine
CID 121199545
methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
CID 174634005
1-(bromomethyl)-3-fluorobenzene;ethane
CID 90998374

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole?
The IUPAC name of ethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole (CID 90885818) is ethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole.
What is the SMILES notation for ethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole?
The canonical SMILES for ethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole is CC.O=C=NCCc1cncn1Cc1cccc(F)c1.
What is the InChIKey of ethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole?
The InChIKey is WFJLEOLIKIRLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O.C2H6/c14-12-3-1-2-11(6-12)8-17-9-16-7-13(17)4-5-15-10-18;1-2/h1-3,6-7,9H,4-5,8H2;1-2H3.
What are the key properties of ethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole?
ethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole has a molecular weight of 275.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3-fluorophenyl)methyl]-5-(2-isocyanatoethyl)imidazole is sourced from PubChem (CID 90885818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).