(6-amino-3-bromo-2-fluorophenyl) prop-2-enoate

C9H7BrFNO2 — CID 175393797

IUPAC(6-amino-3-bromo-2-fluorophenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(N)ccc(Br)c1F
InChIInChI=1S/C9H7BrFNO2/c1-2-7(13)14-9-6(12)4-3-5(10)8(9)11/h2-4H,1,12H2
InChIKeyULEIZDBKEHHJFB-UHFFFAOYSA-N
MW260.06 g/mol
LogP2.26
Rot. Bonds2

About (6-amino-3-bromo-2-fluorophenyl) prop-2-enoate

(6-amino-3-bromo-2-fluorophenyl) prop-2-enoate (PubChem CID 175393797) has the molecular formula C9H7BrFNO2 and a molecular weight of 260.06 g/mol. Its IUPAC name is (6-amino-3-bromo-2-fluorophenyl) prop-2-enoate.

Molecular Properties

Compound Name(6-amino-3-bromo-2-fluorophenyl) prop-2-enoate
PubChem CID175393797
Molecular FormulaC9H7BrFNO2
Molecular Weight260.06 g/mol
Exact Mass258.96
IUPAC Name(6-amino-3-bromo-2-fluorophenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(N)ccc(Br)c1F
InChIInChI=1S/C9H7BrFNO2/c1-2-7(13)14-9-6(12)4-3-5(10)8(9)11/h2-4H,1,12H2
InChIKeyULEIZDBKEHHJFB-UHFFFAOYSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.06
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,6-dibromophenyl) prop-2-enoate
CID 91415970
(2-amino-6-chlorophenyl) prop-2-enoate
CID 135356842
(2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate
CID 22625259
(4,7-diaminonaphthalen-1-yl) prop-2-enoate
CID 141212743
(6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate
CID 175096593
[2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate
CID 18714384
(6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate
CID 175351170
(2-amino-5-hydroxyphenyl) prop-2-enoate
CID 174436758
(6-amino-3-bromo-2-fluorophenyl)methanol
CID 67080757
(4-bromo-2-fluorophenyl) prop-2-enoate
CID 174643250
[3-bromo-6-(bromomethyl)-2-fluorophenyl] carbamate
CID 151805451
(2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate
CID 23590316

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-bromo-2-fluorophenyl) prop-2-enoate?
The IUPAC name of (6-amino-3-bromo-2-fluorophenyl) prop-2-enoate (CID 175393797) is (6-amino-3-bromo-2-fluorophenyl) prop-2-enoate.
What is the SMILES notation for (6-amino-3-bromo-2-fluorophenyl) prop-2-enoate?
The canonical SMILES for (6-amino-3-bromo-2-fluorophenyl) prop-2-enoate is C=CC(=O)Oc1c(N)ccc(Br)c1F.
What is the InChIKey of (6-amino-3-bromo-2-fluorophenyl) prop-2-enoate?
The InChIKey is ULEIZDBKEHHJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO2/c1-2-7(13)14-9-6(12)4-3-5(10)8(9)11/h2-4H,1,12H2.
What are the key properties of (6-amino-3-bromo-2-fluorophenyl) prop-2-enoate?
(6-amino-3-bromo-2-fluorophenyl) prop-2-enoate has a molecular weight of 260.06 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-bromo-2-fluorophenyl) prop-2-enoate is sourced from PubChem (CID 175393797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).