fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate

C14H13FNO2+ — CID 139732433

IUPACfluoromethyl 1-benzylpyridin-1-ium-2-carboxylate
SMILESO=C(OCF)c1cccc[n+]1Cc1ccccc1
InChIInChI=1S/C14H13FNO2/c15-11-18-14(17)13-8-4-5-9-16(13)10-12-6-2-1-3-7-12/h1-9H,10-11H2/q+1
InChIKeyQATHQFQJGJENOJ-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.11
Rot. Bonds4

About fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate

fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate (PubChem CID 139732433) has the molecular formula C14H13FNO2+ and a molecular weight of 246.26 g/mol. Its IUPAC name is fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namefluoromethyl 1-benzylpyridin-1-ium-2-carboxylate
PubChem CID139732433
Molecular FormulaC14H13FNO2+
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namefluoromethyl 1-benzylpyridin-1-ium-2-carboxylate
SMILESO=C(OCF)c1cccc[n+]1Cc1ccccc1
InChIInChI=1S/C14H13FNO2/c15-11-18-14(17)13-8-4-5-9-16(13)10-12-6-2-1-3-7-12/h1-9H,10-11H2/q+1
InChIKeyQATHQFQJGJENOJ-UHFFFAOYSA-N
XLogP2.11
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.11
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

Fusaric Acid
CID 3442
Dipropyl isocinchomeronate
CID 8693
Ibuprofen Piconol
CID 3673
Zinc Picolinate
CID 9904746
Ethyl 2-pyridinecarboxylate
CID 17307
2-Carbomethoxypyridine
CID 75569
Methyl 3-isoquinolinecarboxylate
CID 725374
Dimethyl 2,5-pyridine dicarboxylate
CID 234911
2,3-Dimethyl 2,3-pyridinedicarboxylate
CID 69058
Diethyl 2,4-pyridinedicarboxylate
CID 170509
Diethyl 2,5-pyridinedicarboxylate
CID 254728
5-Methylpicolinic acid
CID 199575

Frequently Asked Questions

What is the IUPAC name of fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate?
The IUPAC name of fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate (CID 139732433) is fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate?
The canonical SMILES for fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate is O=C(OCF)c1cccc[n+]1Cc1ccccc1.
What is the InChIKey of fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate?
The InChIKey is QATHQFQJGJENOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FNO2/c15-11-18-14(17)13-8-4-5-9-16(13)10-12-6-2-1-3-7-12/h1-9H,10-11H2/q+1.
What are the key properties of fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate?
fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 139732433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).