(3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate

C15H10BrFN2O2 — CID 103827129

IUPAC(3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate
SMILESN#Cc1cc(COC(=O)c2cc(N)ccc2Br)ccc1F
InChIInChI=1S/C15H10BrFN2O2/c16-13-3-2-11(19)6-12(13)15(20)21-8-9-1-4-14(17)10(5-9)7-18/h1-6H,8,19H2
InChIKeyYNWXSYWSXLKZKQ-UHFFFAOYSA-N
MW349.16 g/mol
LogP3.40
Rot. Bonds3

About (3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate

(3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate (PubChem CID 103827129) has the molecular formula C15H10BrFN2O2 and a molecular weight of 349.16 g/mol. Its IUPAC name is (3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate.

Molecular Properties

Compound Name(3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate
PubChem CID103827129
Molecular FormulaC15H10BrFN2O2
Molecular Weight349.16 g/mol
Exact Mass347.99
IUPAC Name(3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate
SMILESN#Cc1cc(COC(=O)c2cc(N)ccc2Br)ccc1F
InChIInChI=1S/C15H10BrFN2O2/c16-13-3-2-11(19)6-12(13)15(20)21-8-9-1-4-14(17)10(5-9)7-18/h1-6H,8,19H2
InChIKeyYNWXSYWSXLKZKQ-UHFFFAOYSA-N
XLogP3.40
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 53.40
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-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 103758706
(3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate
CID 106269657
(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate
CID 102979055
(3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate
CID 107119254
(3-bromo-4-fluorophenyl)methyl 3-aminobenzoate
CID 61238364
4-[(3-cyano-4-fluorophenyl)methoxy]benzamide
CID 103758758
(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61316764
(3-chloro-4-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 103040742
(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 103040763
(4-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate
CID 60730430
(4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate
CID 70164976
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate?
The IUPAC name of (3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate (CID 103827129) is (3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate.
What is the SMILES notation for (3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate?
The canonical SMILES for (3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate is N#Cc1cc(COC(=O)c2cc(N)ccc2Br)ccc1F.
What is the InChIKey of (3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate?
The InChIKey is YNWXSYWSXLKZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2O2/c16-13-3-2-11(19)6-12(13)15(20)21-8-9-1-4-14(17)10(5-9)7-18/h1-6H,8,19H2.
What are the key properties of (3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate?
(3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate has a molecular weight of 349.16 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate is sourced from PubChem (CID 103827129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).