(3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate

C14H9BrF3NO2 — CID 104700301

IUPAC(3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate
SMILESNc1cc(F)c(C(=O)OCc2cc(F)cc(Br)c2)cc1F
InChIInChI=1S/C14H9BrF3NO2/c15-8-1-7(2-9(16)3-8)6-21-14(20)10-4-12(18)13(19)5-11(10)17/h1-5H,6,19H2
InChIKeyNXUHHZTYFMXXCT-UHFFFAOYSA-N
MW360.13 g/mol
LogP3.81
Rot. Bonds3

About (3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate

(3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate (PubChem CID 104700301) has the molecular formula C14H9BrF3NO2 and a molecular weight of 360.13 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate
PubChem CID104700301
Molecular FormulaC14H9BrF3NO2
Molecular Weight360.13 g/mol
Exact Mass358.98
IUPAC Name(3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate
SMILESNc1cc(F)c(C(=O)OCc2cc(F)cc(Br)c2)cc1F
InChIInChI=1S/C14H9BrF3NO2/c15-8-1-7(2-9(16)3-8)6-21-14(20)10-4-12(18)13(19)5-11(10)17/h1-5H,6,19H2
InChIKeyNXUHHZTYFMXXCT-UHFFFAOYSA-N
XLogP3.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.13
LogP ≤ 53.81
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

(3-bromo-5-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 79700745
(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700330
(3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate
CID 79709480
(3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 79708511
(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700445
(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61316764
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814405
(3-bromo-5-fluorophenyl)methyl 5-aminopyridine-2-carboxylate
CID 81317390
(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 114348605
(3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 79700754
(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 103040763

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate?
The IUPAC name of (3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate (CID 104700301) is (3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for (3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate?
The canonical SMILES for (3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate is Nc1cc(F)c(C(=O)OCc2cc(F)cc(Br)c2)cc1F.
What is the InChIKey of (3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate?
The InChIKey is NXUHHZTYFMXXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NO2/c15-8-1-7(2-9(16)3-8)6-21-14(20)10-4-12(18)13(19)5-11(10)17/h1-5H,6,19H2.
What are the key properties of (3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate?
(3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate has a molecular weight of 360.13 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 104700301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).