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

C14H9Br2F2NO2 — CID 106269657

IUPAC(3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate
SMILESNc1ccc(Br)c(C(=O)OCc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C14H9Br2F2NO2/c15-10-2-1-7(19)5-8(10)14(20)21-6-9-12(17)4-3-11(16)13(9)18/h1-5H,6,19H2
InChIKeyPTHKQFBFOKPVDI-UHFFFAOYSA-N
MW421.04 g/mol
LogP4.43
Rot. Bonds3

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

(3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate (PubChem CID 106269657) has the molecular formula C14H9Br2F2NO2 and a molecular weight of 421.04 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate
PubChem CID106269657
Molecular FormulaC14H9Br2F2NO2
Molecular Weight421.04 g/mol
Exact Mass418.90
IUPAC Name(3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate
SMILESNc1ccc(Br)c(C(=O)OCc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C14H9Br2F2NO2/c15-10-2-1-7(19)5-8(10)14(20)21-6-9-12(17)4-3-11(16)13(9)18/h1-5H,6,19H2
InChIKeyPTHKQFBFOKPVDI-UHFFFAOYSA-N
XLogP4.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.04
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzamide
CID 106264677
1-(5-amino-2-bromophenyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272753
(3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate
CID 106269697
(3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate
CID 103827129
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573
(5-bromo-2-fluorophenyl)methyl 5-amino-2-chlorobenzoate
CID 61321831
2,3-dihydroxypropyl 5-amino-2-bromobenzoate
CID 82850096
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455
2-propoxyethyl 5-amino-2-bromobenzoate
CID 63686907
2-fluoroethyl 5-amino-2-fluorobenzoate
CID 80694649
2-(5-amino-2-fluorobenzoyl)oxyacetic acid
CID 61314863

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate?
The IUPAC name of (3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate (CID 106269657) is (3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate is Nc1ccc(Br)c(C(=O)OCc2c(F)ccc(Br)c2F)c1.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate?
The InChIKey is PTHKQFBFOKPVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2F2NO2/c15-10-2-1-7(19)5-8(10)14(20)21-6-9-12(17)4-3-11(16)13(9)18/h1-5H,6,19H2.
What are the key properties of (3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate?
(3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate has a molecular weight of 421.04 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate is sourced from PubChem (CID 106269657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).