3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid

C21H22Br2FNO3 — CID 87749168

IUPAC3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid
SMILESCc1cc(COc2c(Br)cc(CC(F)C(=O)O)cc2Br)cc(NCC2CC2)c1
InChIInChI=1S/C21H22Br2FNO3/c1-12-4-15(6-16(5-12)25-10-13-2-3-13)11-28-20-17(22)7-14(8-18(20)23)9-19(24)21(26)27/h4-8,13,19,25H,2-3,9-11H2,1H3,(H,26,27)
InChIKeyDIVKVGFNKKQNDL-UHFFFAOYSA-N
MW515.22 g/mol
LogP5.89
Rot. Bonds9

About 3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid

3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid (PubChem CID 87749168) has the molecular formula C21H22Br2FNO3 and a molecular weight of 515.22 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid
PubChem CID87749168
Molecular FormulaC21H22Br2FNO3
Molecular Weight515.22 g/mol
Exact Mass513.00
IUPAC Name3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid
SMILESCc1cc(COc2c(Br)cc(CC(F)C(=O)O)cc2Br)cc(NCC2CC2)c1
InChIInChI=1S/C21H22Br2FNO3/c1-12-4-15(6-16(5-12)25-10-13-2-3-13)11-28-20-17(22)7-14(8-18(20)23)9-19(24)21(26)27/h4-8,13,19,25H,2-3,9-11H2,1H3,(H,26,27)
InChIKeyDIVKVGFNKKQNDL-UHFFFAOYSA-N
XLogP5.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.22
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid (CID 87749168) is 3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid is Cc1cc(COc2c(Br)cc(CC(F)C(=O)O)cc2Br)cc(NCC2CC2)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The InChIKey is DIVKVGFNKKQNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2FNO3/c1-12-4-15(6-16(5-12)25-10-13-2-3-13)11-28-20-17(22)7-14(8-18(20)23)9-19(24)21(26)27/h4-8,13,19,25H,2-3,9-11H2,1H3,(H,26,27).
What are the key properties of 3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid?
3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid has a molecular weight of 515.22 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid is sourced from PubChem (CID 87749168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).