2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole

C19H14FN2O+ — CID 91680069

IUPAC2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole
SMILESFc1ccc(C[n+]2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C19H14FN2O/c20-16-7-5-14(6-8-16)13-22-11-9-15(10-12-22)19-21-17-3-1-2-4-18(17)23-19/h1-12H,13H2/q+1
InChIKeyZGGZCKNHQDMIDF-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.97
Rot. Bonds3

About 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole

2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole (PubChem CID 91680069) has the molecular formula C19H14FN2O+ and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole
PubChem CID91680069
Molecular FormulaC19H14FN2O+
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole
SMILESFc1ccc(C[n+]2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C19H14FN2O/c20-16-7-5-14(6-8-16)13-22-11-9-15(10-12-22)19-21-17-3-1-2-4-18(17)23-19/h1-12H,13H2/q+1
InChIKeyZGGZCKNHQDMIDF-UHFFFAOYSA-N
XLogP3.97
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-fluorophenyl)methyl]phenyl]-1,3-benzoxazole
CID 171736377
acetic acid;2-(4-fluorophenyl)-1,3-benzoxazole;methane
CID 175273673
2-[3-(4-fluorophenyl)phenyl]-1,3-benzoxazole
CID 171056346
2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzoxazole
CID 164517941
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-fluorobenzamide
CID 2994943
2-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 21413791
2-[3-[1,2-bis(4-fluorophenyl)ethoxy]phenyl]-1,3-benzoxazole
CID 173223601
2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide
CID 91680114
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-[6-[4-(3-fluorophenyl)phenyl]naphthalen-2-yl]-1,3-benzoxazole
CID 171056538

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole (CID 91680069) is 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole is Fc1ccc(C[n+]2ccc(-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole?
The InChIKey is ZGGZCKNHQDMIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN2O/c20-16-7-5-14(6-8-16)13-22-11-9-15(10-12-22)19-21-17-3-1-2-4-18(17)23-19/h1-12H,13H2/q+1.
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole?
2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole has a molecular weight of 305.33 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 91680069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).