(3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol

C12H10FN3O — CID 22966387

IUPAC(3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol
SMILES[C-]#[N+]c1ccc(C(O)c2cn(C)cn2)cc1F
InChIInChI=1S/C12H10FN3O/c1-14-10-4-3-8(5-9(10)13)12(17)11-6-16(2)7-15-11/h3-7,12,17H,2H3
InChIKeyQYXHWHATXXFGDV-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.19
Rot. Bonds2

About (3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol

(3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol (PubChem CID 22966387) has the molecular formula C12H10FN3O and a molecular weight of 231.23 g/mol. Its IUPAC name is (3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol
PubChem CID22966387
Molecular FormulaC12H10FN3O
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name(3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol
SMILES[C-]#[N+]c1ccc(C(O)c2cn(C)cn2)cc1F
InChIInChI=1S/C12H10FN3O/c1-14-10-4-3-8(5-9(10)13)12(17)11-6-16(2)7-15-11/h3-7,12,17H,2H3
InChIKeyQYXHWHATXXFGDV-UHFFFAOYSA-N
XLogP2.19
TPSA42.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol
CID 107978320
(2,3-difluorophenyl)-(1-methylimidazol-4-yl)methanol
CID 107978391
(5-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methanol
CID 107978535
(3,5-dimethoxyphenyl)-(1-methylimidazol-4-yl)methanol
CID 114023372
[(3,4-difluorophenyl)-(1-methylimidazol-4-yl)methyl]hydrazine
CID 107979097
[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylimidazol-4-yl)methanamine
CID 107978063
(5-methoxy-3-pyridinyl)-(1-methylimidazol-4-yl)methanol
CID 107978609
1-(3-fluoro-4-methoxyphenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
CID 114022962
(1R)-2,2,2-trifluoro-1-(1-methylimidazol-4-yl)ethanol
CID 130508957
(3-chloro-4-fluorophenyl)-(1-methylpyrazol-3-yl)methanol
CID 103130254
1-(1-methylimidazol-4-yl)propane-1,2-diol
CID 130508965
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107978064

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol?
The IUPAC name of (3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol (CID 22966387) is (3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol.
What is the SMILES notation for (3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol?
The canonical SMILES for (3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol is [C-]#[N+]c1ccc(C(O)c2cn(C)cn2)cc1F.
What is the InChIKey of (3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol?
The InChIKey is QYXHWHATXXFGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O/c1-14-10-4-3-8(5-9(10)13)12(17)11-6-16(2)7-15-11/h3-7,12,17H,2H3.
What are the key properties of (3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol?
(3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol has a molecular weight of 231.23 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-isocyanophenyl)-(1-methylimidazol-4-yl)methanol is sourced from PubChem (CID 22966387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).