[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid

C9H9BrFNO3 — CID 118045546

IUPAC[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid
SMILESO=C(O)NC(CO)c1cc(F)cc(Br)c1
InChIInChI=1S/C9H9BrFNO3/c10-6-1-5(2-7(11)3-6)8(4-13)12-9(14)15/h1-3,8,12-13H,4H2,(H,14,15)
InChIKeyUSERHPHADDVMBQ-UHFFFAOYSA-N
MW278.08 g/mol
LogP1.89
Rot. Bonds3

About [1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid

[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid (PubChem CID 118045546) has the molecular formula C9H9BrFNO3 and a molecular weight of 278.08 g/mol. Its IUPAC name is [1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid.

Molecular Properties

Compound Name[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid
PubChem CID118045546
Molecular FormulaC9H9BrFNO3
Molecular Weight278.08 g/mol
Exact Mass276.97
IUPAC Name[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid
SMILESO=C(O)NC(CO)c1cc(F)cc(Br)c1
InChIInChI=1S/C9H9BrFNO3/c10-6-1-5(2-7(11)3-6)8(4-13)12-9(14)15/h1-3,8,12-13H,4H2,(H,14,15)
InChIKeyUSERHPHADDVMBQ-UHFFFAOYSA-N
XLogP1.89
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.08
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid?
The IUPAC name of [1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid (CID 118045546) is [1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid.
What is the SMILES notation for [1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid?
The canonical SMILES for [1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid is O=C(O)NC(CO)c1cc(F)cc(Br)c1.
What is the InChIKey of [1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid?
The InChIKey is USERHPHADDVMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO3/c10-6-1-5(2-7(11)3-6)8(4-13)12-9(14)15/h1-3,8,12-13H,4H2,(H,14,15).
What are the key properties of [1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid?
[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid has a molecular weight of 278.08 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid is sourced from PubChem (CID 118045546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).