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

C15H10F2N2O2 — CID 107119254

IUPAC(3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate
SMILESN#Cc1cccc(COC(=O)c2cc(N)ccc2F)c1F
InChIInChI=1S/C15H10F2N2O2/c16-13-5-4-11(19)6-12(13)15(20)21-8-10-3-1-2-9(7-18)14(10)17/h1-6H,8,19H2
InChIKeyIDEPWQUTOWWMSK-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.78
Rot. Bonds3

About (3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate

(3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate (PubChem CID 107119254) has the molecular formula C15H10F2N2O2 and a molecular weight of 288.25 g/mol. Its IUPAC name is (3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate.

Molecular Properties

Compound Name(3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate
PubChem CID107119254
Molecular FormulaC15H10F2N2O2
Molecular Weight288.25 g/mol
Exact Mass288.07
IUPAC Name(3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate
SMILESN#Cc1cccc(COC(=O)c2cc(N)ccc2F)c1F
InChIInChI=1S/C15H10F2N2O2/c16-13-5-4-11(19)6-12(13)15(20)21-8-10-3-1-2-9(7-18)14(10)17/h1-6H,8,19H2
InChIKeyIDEPWQUTOWWMSK-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

(3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate
CID 103913190
(4-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate
CID 60730430
(3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 107119246
(2,3-difluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61238817
(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
CID 115578116
(2-cyanophenyl)methyl 2-amino-5-chlorobenzoate
CID 60643327
3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113722
(3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate
CID 103827129
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluorobenzoate
CID 105374630
(3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate
CID 102858189
(2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61315619
(2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2652352

Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate?
The IUPAC name of (3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate (CID 107119254) is (3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate.
What is the SMILES notation for (3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate?
The canonical SMILES for (3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate is N#Cc1cccc(COC(=O)c2cc(N)ccc2F)c1F.
What is the InChIKey of (3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate?
The InChIKey is IDEPWQUTOWWMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O2/c16-13-5-4-11(19)6-12(13)15(20)21-8-10-3-1-2-9(7-18)14(10)17/h1-6H,8,19H2.
What are the key properties of (3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate?
(3-cyano-2-fluorophenyl)methyl 5-amino-2-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 (3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate is sourced from PubChem (CID 107119254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).