methyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate

C16H20BrF2NO3 — CID 86684895

IUPACmethyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(N(CC(F)F)C2CCOCC2)c1C
InChIInChI=1S/C16H20BrF2NO3/c1-10-13(16(21)22-2)7-11(17)8-14(10)20(9-15(18)19)12-3-5-23-6-4-12/h7-8,12,15H,3-6,9H2,1-2H3
InChIKeyQAHFCLLVKPNROU-UHFFFAOYSA-N
MW392.24 g/mol
LogP3.79
Rot. Bonds5

About methyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate

methyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate (PubChem CID 86684895) has the molecular formula C16H20BrF2NO3 and a molecular weight of 392.24 g/mol. Its IUPAC name is methyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate
PubChem CID86684895
Molecular FormulaC16H20BrF2NO3
Molecular Weight392.24 g/mol
Exact Mass391.06
IUPAC Namemethyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(N(CC(F)F)C2CCOCC2)c1C
InChIInChI=1S/C16H20BrF2NO3/c1-10-13(16(21)22-2)7-11(17)8-14(10)20(9-15(18)19)12-3-5-23-6-4-12/h7-8,12,15H,3-6,9H2,1-2H3
InChIKeyQAHFCLLVKPNROU-UHFFFAOYSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate?
The IUPAC name of methyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate (CID 86684895) is methyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate is COC(=O)c1cc(Br)cc(N(CC(F)F)C2CCOCC2)c1C.
What is the InChIKey of methyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate?
The InChIKey is QAHFCLLVKPNROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2NO3/c1-10-13(16(21)22-2)7-11(17)8-14(10)20(9-15(18)19)12-3-5-23-6-4-12/h7-8,12,15H,3-6,9H2,1-2H3.
What are the key properties of methyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate?
methyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate has a molecular weight of 392.24 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoate is sourced from PubChem (CID 86684895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).