(2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate

C14H10FN3O2 — CID 62895652

IUPAC(2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate
SMILESN#Cc1ncccc1COC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C14H10FN3O2/c15-11-6-9(3-4-12(11)17)14(19)20-8-10-2-1-5-18-13(10)7-16/h1-6H,8,17H2
InChIKeyXKKCUZCEPFNUEP-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.03
Rot. Bonds3

About (2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate

(2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate (PubChem CID 62895652) has the molecular formula C14H10FN3O2 and a molecular weight of 271.25 g/mol. Its IUPAC name is (2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate.

Molecular Properties

Compound Name(2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate
PubChem CID62895652
Molecular FormulaC14H10FN3O2
Molecular Weight271.25 g/mol
Exact Mass271.08
IUPAC Name(2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate
SMILESN#Cc1ncccc1COC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C14H10FN3O2/c15-11-6-9(3-4-12(11)17)14(19)20-8-10-2-1-5-18-13(10)7-16/h1-6H,8,17H2
InChIKeyXKKCUZCEPFNUEP-UHFFFAOYSA-N
XLogP2.03
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 103758706
(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682433
pyridin-4-ylmethyl 4-amino-3-fluorobenzoate
CID 55102687
(2-cyano-3-pyridinyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 62895487
(3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 107119246
3-[(2,3,5,6-tetrafluorophenoxy)methyl]pyridine-2-carbonitrile
CID 103289458
(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate
CID 62681353
(4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682624
3-[(5-aminoquinolin-8-yl)oxymethyl]pyridine-2-carbonitrile
CID 62890135
(2-cyano-3-pyridinyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 62895643
2-[(2-cyano-3-pyridinyl)methoxy]-3-fluorobenzoic acid
CID 115956010
3-[(4-propanoylphenoxy)methyl]pyridine-2-carbonitrile
CID 62895615

Frequently Asked Questions

What is the IUPAC name of (2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate?
The IUPAC name of (2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate (CID 62895652) is (2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate.
What is the SMILES notation for (2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate?
The canonical SMILES for (2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate is N#Cc1ncccc1COC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of (2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate?
The InChIKey is XKKCUZCEPFNUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2/c15-11-6-9(3-4-12(11)17)14(19)20-8-10-2-1-5-18-13(10)7-16/h1-6H,8,17H2.
What are the key properties of (2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate?
(2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate has a molecular weight of 271.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate is sourced from PubChem (CID 62895652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).