(4-carbamimidoylphenyl) 2-fluorobenzoate

C14H11FN2O2 — CID 10445218

IUPAC(4-carbamimidoylphenyl) 2-fluorobenzoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C14H11FN2O2/c15-12-4-2-1-3-11(12)14(18)19-10-7-5-9(6-8-10)13(16)17/h1-8H,(H3,16,17)
InChIKeyYWOQKDKHNYRLAN-UHFFFAOYSA-N
MW258.25 g/mol
LogP2.33
Rot. Bonds3

About (4-carbamimidoylphenyl) 2-fluorobenzoate

(4-carbamimidoylphenyl) 2-fluorobenzoate (PubChem CID 10445218) has the molecular formula C14H11FN2O2 and a molecular weight of 258.25 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 2-fluorobenzoate.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) 2-fluorobenzoate
PubChem CID10445218
Molecular FormulaC14H11FN2O2
Molecular Weight258.25 g/mol
Exact Mass258.08
IUPAC Name(4-carbamimidoylphenyl) 2-fluorobenzoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C14H11FN2O2/c15-12-4-2-1-3-11(12)14(18)19-10-7-5-9(6-8-10)13(16)17/h1-8H,(H3,16,17)
InChIKeyYWOQKDKHNYRLAN-UHFFFAOYSA-N
XLogP2.33
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
4-(2-fluorobenzoyl)oxybenzoic acid
CID 54854449
(4-acetylphenyl) 2-fluorobenzoate
CID 23011837
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
(6-carbamimidoylnaphthalen-2-yl) 2-(diaminomethylideneamino)benzoate
CID 70060032
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
CID 6438970
4-[(2-fluorophenyl)methoxy]benzenecarboximidamide;hydrochloride
CID 42656905
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
CID 13176853
4-[2-(2,6-difluorophenoxy)ethoxy]benzenecarboximidamide
CID 81264863
[4-[[(2R)-oxolan-2-yl]methoxycarbonyl]phenyl] 2-fluorobenzoate
CID 26256561
(3,5-dimethylphenyl) 2-fluorobenzoate
CID 532442

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) 2-fluorobenzoate?
The IUPAC name of (4-carbamimidoylphenyl) 2-fluorobenzoate (CID 10445218) is (4-carbamimidoylphenyl) 2-fluorobenzoate.
What is the SMILES notation for (4-carbamimidoylphenyl) 2-fluorobenzoate?
The canonical SMILES for (4-carbamimidoylphenyl) 2-fluorobenzoate is [H]/N=C(\N)c1ccc(OC(=O)c2ccccc2F)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) 2-fluorobenzoate?
The InChIKey is YWOQKDKHNYRLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2/c15-12-4-2-1-3-11(12)14(18)19-10-7-5-9(6-8-10)13(16)17/h1-8H,(H3,16,17).
What are the key properties of (4-carbamimidoylphenyl) 2-fluorobenzoate?
(4-carbamimidoylphenyl) 2-fluorobenzoate has a molecular weight of 258.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) 2-fluorobenzoate is sourced from PubChem (CID 10445218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).