(3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate

C14H12BrFN2O2 — CID 79709480

IUPAC(3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCc2cc(F)cc(Br)c2)c1
InChIInChI=1S/C14H12BrFN2O2/c15-10-1-8(2-11(16)5-10)7-20-14(19)9-3-12(17)6-13(18)4-9/h1-6H,7,17-18H2
InChIKeyHFHSSSMLMUGMAP-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.11
Rot. Bonds3

About (3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate

(3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate (PubChem CID 79709480) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate
PubChem CID79709480
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Name(3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCc2cc(F)cc(Br)c2)c1
InChIInChI=1S/C14H12BrFN2O2/c15-10-1-8(2-11(16)5-10)7-20-14(19)9-3-12(17)6-13(18)4-9/h1-6H,7,17-18H2
InChIKeyHFHSSSMLMUGMAP-UHFFFAOYSA-N
XLogP3.11
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(3-bromo-5-fluorophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700301
(3-bromo-5-fluorophenyl)methyl 5-aminopyridine-2-carboxylate
CID 81317390
(3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 79708511
(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate
CID 105407511
(3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 79700754
(2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate
CID 103993259
4-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dimethylaniline
CID 79704433
(3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate
CID 106269697
5-amino-2-[(3-bromo-5-fluorophenyl)methoxy]benzamide
CID 106956179
(2,6-difluorophenyl)methyl 3,5-diaminobenzoate
CID 114932965
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate?
The IUPAC name of (3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate (CID 79709480) is (3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate.
What is the SMILES notation for (3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate?
The canonical SMILES for (3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCc2cc(F)cc(Br)c2)c1.
What is the InChIKey of (3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate?
The InChIKey is HFHSSSMLMUGMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c15-10-1-8(2-11(16)5-10)7-20-14(19)9-3-12(17)6-13(18)4-9/h1-6H,7,17-18H2.
What are the key properties of (3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate?
(3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate has a molecular weight of 339.16 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate is sourced from PubChem (CID 79709480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).