(3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate

C14H10BrClFNO2 — CID 102858239

IUPAC(3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate
SMILESNc1cc(Br)cc(C(=O)OCc2cccc(Cl)c2F)c1
InChIInChI=1S/C14H10BrClFNO2/c15-10-4-9(5-11(18)6-10)14(19)20-7-8-2-1-3-12(16)13(8)17/h1-6H,7,18H2
InChIKeyYYBCVRZETHAZDX-UHFFFAOYSA-N
MW358.59 g/mol
LogP4.18
Rot. Bonds3

About (3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate

(3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate (PubChem CID 102858239) has the molecular formula C14H10BrClFNO2 and a molecular weight of 358.59 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate
PubChem CID102858239
Molecular FormulaC14H10BrClFNO2
Molecular Weight358.59 g/mol
Exact Mass356.96
IUPAC Name(3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate
SMILESNc1cc(Br)cc(C(=O)OCc2cccc(Cl)c2F)c1
InChIInChI=1S/C14H10BrClFNO2/c15-10-4-9(5-11(18)6-10)14(19)20-7-8-2-1-3-12(16)13(8)17/h1-6H,7,18H2
InChIKeyYYBCVRZETHAZDX-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

(2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate
CID 103993259
(2,3-dichlorophenyl)methyl 3,5-diaminobenzoate
CID 107309367
(3-chloro-2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199283
(3-chloro-2-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
CID 102858217
(3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate
CID 102858189
(3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 102858198
(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate
CID 61323117
(2,3-difluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61238817
(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 115984089
(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate
CID 114857676
(2-chlorophenyl)methyl 3-amino-4-fluorobenzoate
CID 61277657
(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-chlorobenzoate
CID 104794399

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate?
The IUPAC name of (3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate (CID 102858239) is (3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate.
What is the SMILES notation for (3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate?
The canonical SMILES for (3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate is Nc1cc(Br)cc(C(=O)OCc2cccc(Cl)c2F)c1.
What is the InChIKey of (3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate?
The InChIKey is YYBCVRZETHAZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNO2/c15-10-4-9(5-11(18)6-10)14(19)20-7-8-2-1-3-12(16)13(8)17/h1-6H,7,18H2.
What are the key properties of (3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate?
(3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate 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 (3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate is sourced from PubChem (CID 102858239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).