(2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate

C14H10BrF2NO2 — CID 103993259

IUPAC(2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate
SMILESNc1cc(Br)cc(C(=O)OCc2c(F)cccc2F)c1
InChIInChI=1S/C14H10BrF2NO2/c15-9-4-8(5-10(18)6-9)14(19)20-7-11-12(16)2-1-3-13(11)17/h1-6H,7,18H2
InChIKeyRPZHWAQXRGAUAI-UHFFFAOYSA-N
MW342.14 g/mol
LogP3.67
Rot. Bonds3

About (2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate

(2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate (PubChem CID 103993259) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate
PubChem CID103993259
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Name(2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate
SMILESNc1cc(Br)cc(C(=O)OCc2c(F)cccc2F)c1
InChIInChI=1S/C14H10BrF2NO2/c15-9-4-8(5-10(18)6-9)14(19)20-7-11-12(16)2-1-3-13(11)17/h1-6H,7,18H2
InChIKeyRPZHWAQXRGAUAI-UHFFFAOYSA-N
XLogP3.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-difluorophenyl)methyl 3,5-diaminobenzoate
CID 114932965
(3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate
CID 102858239
(3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate
CID 106269697
(2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate
CID 103993256
(3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate
CID 79709480
(3-amino-5-bromophenyl)-(2-fluorophenyl)methanone
CID 116597103
(2-chloro-6-fluorophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359071
(2-fluorophenyl)methyl 3-amino-5-ethoxybenzoate
CID 81094701
(3-bromo-4-fluorophenyl)methyl 3-aminobenzoate
CID 61238364
(5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate
CID 81094852
4-methoxybutyl 3-amino-5-bromobenzoate
CID 113437101
(2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 114933000

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate?
The IUPAC name of (2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate (CID 103993259) is (2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate.
What is the SMILES notation for (2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate?
The canonical SMILES for (2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate is Nc1cc(Br)cc(C(=O)OCc2c(F)cccc2F)c1.
What is the InChIKey of (2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate?
The InChIKey is RPZHWAQXRGAUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c15-9-4-8(5-10(18)6-9)14(19)20-7-11-12(16)2-1-3-13(11)17/h1-6H,7,18H2.
What are the key properties of (2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate?
(2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate has a molecular weight of 342.14 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate is sourced from PubChem (CID 103993259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).