methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate

C17H15BrF2N2O3 — CID 78879480

IUPACmethyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)NC(C)c2ccccc2Br)c(F)cc1F
InChIInChI=1S/C17H15BrF2N2O3/c1-9(10-5-3-4-6-12(10)18)21-17(24)22-15-7-11(16(23)25-2)13(19)8-14(15)20/h3-9H,1-2H3,(H2,21,22,24)
InChIKeyPFIALQHCISUGBJ-UHFFFAOYSA-N
MW413.22 g/mol
LogP4.40
Rot. Bonds4

About methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate

methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate (PubChem CID 78879480) has the molecular formula C17H15BrF2N2O3 and a molecular weight of 413.22 g/mol. Its IUPAC name is methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate
PubChem CID78879480
Molecular FormulaC17H15BrF2N2O3
Molecular Weight413.22 g/mol
Exact Mass412.02
IUPAC Namemethyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)NC(C)c2ccccc2Br)c(F)cc1F
InChIInChI=1S/C17H15BrF2N2O3/c1-9(10-5-3-4-6-12(10)18)21-17(24)22-15-7-11(16(23)25-2)13(19)8-14(15)20/h3-9H,1-2H3,(H2,21,22,24)
InChIKeyPFIALQHCISUGBJ-UHFFFAOYSA-N
XLogP4.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate
CID 86995788
1-[1-(2-bromophenyl)ethyl]-3-(4-fluoro-2-methoxyphenyl)urea
CID 55697289
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
CID 43347118
methyl 2-[1-(2-bromophenyl)ethylamino]-5-chlorobenzoate
CID 43678838
methyl 5-[(3-bromobenzoyl)amino]-2,4-difluorobenzoate
CID 46539881
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
N-[(1R)-1-(2-bromophenyl)ethyl]-2,2-difluoroacetamide
CID 103515890
2-[2-[1-(2-bromophenyl)ethylcarbamoylamino]phenyl]-N,N-dimethylacetamide
CID 60577056
1-[1-(2-bromophenyl)ethyl]-3-(5-methoxypyrimidin-2-yl)urea
CID 119040647
methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate
CID 65225371
methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 47024993

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate (CID 78879480) is methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate is COC(=O)c1cc(NC(=O)NC(C)c2ccccc2Br)c(F)cc1F.
What is the InChIKey of methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate?
The InChIKey is PFIALQHCISUGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N2O3/c1-9(10-5-3-4-6-12(10)18)21-17(24)22-15-7-11(16(23)25-2)13(19)8-14(15)20/h3-9H,1-2H3,(H2,21,22,24).
What are the key properties of methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate?
methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate has a molecular weight of 413.22 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate is sourced from PubChem (CID 78879480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).