(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate

C14H10BrF2NO2 — CID 105407511

IUPAC(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate
SMILESNc1cc(C(=O)OCc2cc(F)cc(F)c2)ccc1Br
InChIInChI=1S/C14H10BrF2NO2/c15-12-2-1-9(5-13(12)18)14(19)20-7-8-3-10(16)6-11(17)4-8/h1-6H,7,18H2
InChIKeyOEDMXWBPDCGHQJ-UHFFFAOYSA-N
MW342.14 g/mol
LogP3.67
Rot. Bonds3

About (3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate

(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate (PubChem CID 105407511) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is (3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate.

Molecular Properties

Compound Name(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate
PubChem CID105407511
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Name(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate
SMILESNc1cc(C(=O)OCc2cc(F)cc(F)c2)ccc1Br
InChIInChI=1S/C14H10BrF2NO2/c15-12-2-1-9(5-13(12)18)14(19)20-7-8-3-10(16)6-11(17)4-8/h1-6H,7,18H2
InChIKeyOEDMXWBPDCGHQJ-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

(3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate
CID 79709480
(4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate
CID 70164976
(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 63450673
(4-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665526
(4-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61322774
(3-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665478
(4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682624
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630
(5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate
CID 104808390
2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate
CID 112706468
2-ethylsulfonylethyl 3-amino-4-bromobenzoate
CID 61321188
(3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate
CID 106269697

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate?
The IUPAC name of (3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate (CID 105407511) is (3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate.
What is the SMILES notation for (3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate?
The canonical SMILES for (3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate is Nc1cc(C(=O)OCc2cc(F)cc(F)c2)ccc1Br.
What is the InChIKey of (3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate?
The InChIKey is OEDMXWBPDCGHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c15-12-2-1-9(5-13(12)18)14(19)20-7-8-3-10(16)6-11(17)4-8/h1-6H,7,18H2.
What are the key properties of (3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate?
(3,5-difluorophenyl)methyl 3-amino-4-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 (3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate is sourced from PubChem (CID 105407511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).