(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate

C14H10BrClFNO2 — CID 63450673

IUPAC(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCc2cc(F)ccc2Br)ccc1Cl
InChIInChI=1S/C14H10BrClFNO2/c15-11-3-2-10(17)5-9(11)7-20-14(19)8-1-4-12(16)13(18)6-8/h1-6H,7,18H2
InChIKeyJZLUNULLEUCPAR-UHFFFAOYSA-N
MW358.59 g/mol
LogP4.18
Rot. Bonds3

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

(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate (PubChem CID 63450673) has the molecular formula C14H10BrClFNO2 and a molecular weight of 358.59 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate
PubChem CID63450673
Molecular FormulaC14H10BrClFNO2
Molecular Weight358.59 g/mol
Exact Mass356.96
IUPAC Name(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCc2cc(F)ccc2Br)ccc1Cl
InChIInChI=1S/C14H10BrClFNO2/c15-11-3-2-10(17)5-9(11)7-20-14(19)8-1-4-12(16)13(18)6-8/h1-6H,7,18H2
InChIKeyJZLUNULLEUCPAR-UHFFFAOYSA-N
XLogP4.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.59
LogP ≤ 54.18
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

(5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 103049371
(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 115984089
(5-fluoro-2-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 105374664
(2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate
CID 16578139
(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815451
(2-bromo-5-fluorophenyl)methyl carbamate
CID 150503608
methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 43380143
(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate
CID 105407511
(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate
CID 102619590
[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
CID 16578140
(2-bromo-5-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61316048
(2-chlorophenyl)methyl 3-amino-4-fluorobenzoate
CID 61277657

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate?
The IUPAC name of (2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate (CID 63450673) is (2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for (2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate?
The canonical SMILES for (2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCc2cc(F)ccc2Br)ccc1Cl.
What is the InChIKey of (2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate?
The InChIKey is JZLUNULLEUCPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNO2/c15-11-3-2-10(17)5-9(11)7-20-14(19)8-1-4-12(16)13(18)6-8/h1-6H,7,18H2.
What are the key properties of (2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate?
(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate has a molecular weight of 358.59 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 63450673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).