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

C14H9BrF3NO2 — CID 106269697

IUPAC(3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate
SMILESNc1cc(F)cc(C(=O)OCc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C14H9BrF3NO2/c15-11-1-2-12(17)10(13(11)18)6-21-14(20)7-3-8(16)5-9(19)4-7/h1-5H,6,19H2
InChIKeyRMMWLVKIOSEEIU-UHFFFAOYSA-N
MW360.13 g/mol
LogP3.81
Rot. Bonds3

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

(3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate (PubChem CID 106269697) has the molecular formula C14H9BrF3NO2 and a molecular weight of 360.13 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate
PubChem CID106269697
Molecular FormulaC14H9BrF3NO2
Molecular Weight360.13 g/mol
Exact Mass358.98
IUPAC Name(3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate
SMILESNc1cc(F)cc(C(=O)OCc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C14H9BrF3NO2/c15-11-1-2-12(17)10(13(11)18)6-21-14(20)7-3-8(16)5-9(19)4-7/h1-5H,6,19H2
InChIKeyRMMWLVKIOSEEIU-UHFFFAOYSA-N
XLogP3.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.13
LogP ≤ 53.81
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

(3-bromo-2,6-difluorophenyl)methyl 5-amino-2-bromobenzoate
CID 106269657
(2,6-difluorophenyl)methyl 3,5-diaminobenzoate
CID 114932965
(2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate
CID 103993259
(3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate
CID 79709480
(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate
CID 105407511
5-amino-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzamide
CID 106264677
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573
(3-amino-5-bromophenyl)-(3-bromo-2,6-difluorophenyl)methanone
CID 106944116
(5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate
CID 81094852
(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate
CID 114857676
(1-methylpyrazol-3-yl)methyl 3-amino-5-fluorobenzoate
CID 82877153
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate?
The IUPAC name of (3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate (CID 106269697) is (3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate is Nc1cc(F)cc(C(=O)OCc2c(F)ccc(Br)c2F)c1.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate?
The InChIKey is RMMWLVKIOSEEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NO2/c15-11-1-2-12(17)10(13(11)18)6-21-14(20)7-3-8(16)5-9(19)4-7/h1-5H,6,19H2.
What are the key properties of (3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate?
(3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate has a molecular weight of 360.13 g/mol, XLogP of 3.81, 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 3-amino-5-fluorobenzoate is sourced from PubChem (CID 106269697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).