2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid

C7H9BrF3NO2 — CID 103264481

IUPAC2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESC=C(Br)CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H9BrF3NO2/c1-4(8)2-12-3-5(6(13)14)7(9,10)11/h5,12H,1-3H2,(H,13,14)
InChIKeyHLRWCKMKGIGXMC-UHFFFAOYSA-N
MW276.05 g/mol
LogP1.75
Rot. Bonds5

About 2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid

2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103264481) has the molecular formula C7H9BrF3NO2 and a molecular weight of 276.05 g/mol. Its IUPAC name is 2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103264481
Molecular FormulaC7H9BrF3NO2
Molecular Weight276.05 g/mol
Exact Mass274.98
IUPAC Name2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESC=C(Br)CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H9BrF3NO2/c1-4(8)2-12-3-5(6(13)14)7(9,10)11/h5,12H,1-3H2,(H,13,14)
InChIKeyHLRWCKMKGIGXMC-UHFFFAOYSA-N
XLogP1.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.05
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid (CID 103264481) is 2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid is C=C(Br)CNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is HLRWCKMKGIGXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF3NO2/c1-4(8)2-12-3-5(6(13)14)7(9,10)11/h5,12H,1-3H2,(H,13,14).
What are the key properties of 2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 276.05 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromoprop-2-enylamino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103264481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).