(4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate

C15H10F2N2O2 — CID 60731052

IUPAC(4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate
SMILESN#Cc1ccc(COC(=O)c2cc(F)ccc2N)c(F)c1
InChIInChI=1S/C15H10F2N2O2/c16-11-3-4-14(19)12(6-11)15(20)21-8-10-2-1-9(7-18)5-13(10)17/h1-6H,8,19H2
InChIKeyKGXKHCJJRYONCF-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.78
Rot. Bonds3

About (4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate

(4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate (PubChem CID 60731052) has the molecular formula C15H10F2N2O2 and a molecular weight of 288.25 g/mol. Its IUPAC name is (4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate.

Molecular Properties

Compound Name(4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate
PubChem CID60731052
Molecular FormulaC15H10F2N2O2
Molecular Weight288.25 g/mol
Exact Mass288.07
IUPAC Name(4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate
SMILESN#Cc1ccc(COC(=O)c2cc(F)ccc2N)c(F)c1
InChIInChI=1S/C15H10F2N2O2/c16-11-3-4-14(19)12(6-11)15(20)21-8-10-2-1-9(7-18)5-13(10)17/h1-6H,8,19H2
InChIKeyKGXKHCJJRYONCF-UHFFFAOYSA-N
XLogP2.78
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate
CID 60730430
(2,4-difluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 62197226
(4-cyano-2-methylphenyl)methyl 2-amino-5-methylbenzoate
CID 114485188
(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate
CID 102619590
(2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873911
2-amino-6-[(4-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107341578
(4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate
CID 62498393
(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
CID 115578116
3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile
CID 107697217
(4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate
CID 114485160
(4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
CID 114857748
2-fluoroethyl 2-amino-5-fluorobenzoate
CID 79078827

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate?
The IUPAC name of (4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate (CID 60731052) is (4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate.
What is the SMILES notation for (4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate?
The canonical SMILES for (4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate is N#Cc1ccc(COC(=O)c2cc(F)ccc2N)c(F)c1.
What is the InChIKey of (4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate?
The InChIKey is KGXKHCJJRYONCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O2/c16-11-3-4-14(19)12(6-11)15(20)21-8-10-2-1-9(7-18)5-13(10)17/h1-6H,8,19H2.
What are the key properties of (4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate?
(4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate has a molecular weight of 288.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate is sourced from PubChem (CID 60731052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).