ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate

C11H15BrFNO2 — CID 176931839

IUPACethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate
SMILESCC.COC(=O)c1cc(Br)c(N)c(C)c1F
InChIInChI=1S/C9H9BrFNO2.C2H6/c1-4-7(11)5(9(13)14-2)3-6(10)8(4)12;1-2/h3H,12H2,1-2H3;1-2H3
InChIKeyLCJKNNALERNWTQ-UHFFFAOYSA-N
MW292.15 g/mol
LogP3.29
Rot. Bonds1

About ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate

ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate (PubChem CID 176931839) has the molecular formula C11H15BrFNO2 and a molecular weight of 292.15 g/mol. Its IUPAC name is ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate
PubChem CID176931839
Molecular FormulaC11H15BrFNO2
Molecular Weight292.15 g/mol
Exact Mass291.03
IUPAC Nameethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate
SMILESCC.COC(=O)c1cc(Br)c(N)c(C)c1F
InChIInChI=1S/C9H9BrFNO2.C2H6/c1-4-7(11)5(9(13)14-2)3-6(10)8(4)12;1-2/h3H,12H2,1-2H3;1-2H3
InChIKeyLCJKNNALERNWTQ-UHFFFAOYSA-N
XLogP3.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 53.29
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

methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566
methyl 3,4-diamino-5-bromo-2-hydroxybenzoate
CID 23046711
methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate
CID 134818579
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344
propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate
CID 107367808
2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid
CID 115356891
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
methyl 3,5-diamino-2-fluorobenzoate
CID 171024354
6-bromo-3,4-difluoro-2-methylaniline
CID 14738850
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate?
The IUPAC name of ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate (CID 176931839) is ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate.
What is the SMILES notation for ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate?
The canonical SMILES for ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate is CC.COC(=O)c1cc(Br)c(N)c(C)c1F.
What is the InChIKey of ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate?
The InChIKey is LCJKNNALERNWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO2.C2H6/c1-4-7(11)5(9(13)14-2)3-6(10)8(4)12;1-2/h3H,12H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate?
ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate has a molecular weight of 292.15 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 176931839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).