2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid

C10H8Br2FNO2 — CID 107540479

IUPAC2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid
SMILESC=C(Br)CNc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C10H8Br2FNO2/c1-5(11)4-14-7-3-2-6(10(15)16)8(12)9(7)13/h2-3,14H,1,4H2,(H,15,16)
InChIKeyFTSMGYYXVXVXMF-UHFFFAOYSA-N
MW352.99 g/mol
LogP3.61
Rot. Bonds4

About 2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid

2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid (PubChem CID 107540479) has the molecular formula C10H8Br2FNO2 and a molecular weight of 352.99 g/mol. Its IUPAC name is 2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid
PubChem CID107540479
Molecular FormulaC10H8Br2FNO2
Molecular Weight352.99 g/mol
Exact Mass350.89
IUPAC Name2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid
SMILESC=C(Br)CNc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C10H8Br2FNO2/c1-5(11)4-14-7-3-2-6(10(15)16)8(12)9(7)13/h2-3,14H,1,4H2,(H,15,16)
InChIKeyFTSMGYYXVXVXMF-UHFFFAOYSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.99
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(2-bromoprop-2-enylamino)benzoic acid
CID 114895980
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 107540282
2-bromo-3,4-difluorobenzoic acid
CID 22621204
2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
CID 107539900
2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid
CID 114129111
2-bromo-4-(cyclopropylamino)-3-fluorobenzoic acid
CID 107539912
2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307601
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 107540461
2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid
CID 107539901
2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid
CID 107540424

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid (CID 107540479) is 2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid is C=C(Br)CNc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid?
The InChIKey is FTSMGYYXVXVXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2FNO2/c1-5(11)4-14-7-3-2-6(10(15)16)8(12)9(7)13/h2-3,14H,1,4H2,(H,15,16).
What are the key properties of 2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid?
2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid has a molecular weight of 352.99 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid is sourced from PubChem (CID 107540479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).