[2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid

C9H9BrFNO2 — CID 69073632

IUPAC[2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid
SMILESO=C(O)NCc1cc(F)ccc1CBr
InChIInChI=1S/C9H9BrFNO2/c10-4-6-1-2-8(11)3-7(6)5-12-9(13)14/h1-3,12H,4-5H2,(H,13,14)
InChIKeyVJUGNLOGQYDSGC-UHFFFAOYSA-N
MW262.08 g/mol
LogP2.49
Rot. Bonds3

About [2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid

[2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid (PubChem CID 69073632) has the molecular formula C9H9BrFNO2 and a molecular weight of 262.08 g/mol. Its IUPAC name is [2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid.

Molecular Properties

Compound Name[2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid
PubChem CID69073632
Molecular FormulaC9H9BrFNO2
Molecular Weight262.08 g/mol
Exact Mass260.98
IUPAC Name[2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid
SMILESO=C(O)NCc1cc(F)ccc1CBr
InChIInChI=1S/C9H9BrFNO2/c10-4-6-1-2-8(11)3-7(6)5-12-9(13)14/h1-3,12H,4-5H2,(H,13,14)
InChIKeyVJUGNLOGQYDSGC-UHFFFAOYSA-N
XLogP2.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.08
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid?
The IUPAC name of [2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid (CID 69073632) is [2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid.
What is the SMILES notation for [2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid?
The canonical SMILES for [2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid is O=C(O)NCc1cc(F)ccc1CBr.
What is the InChIKey of [2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid?
The InChIKey is VJUGNLOGQYDSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO2/c10-4-6-1-2-8(11)3-7(6)5-12-9(13)14/h1-3,12H,4-5H2,(H,13,14).
What are the key properties of [2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid?
[2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid has a molecular weight of 262.08 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-5-fluorophenyl]methylcarbamic acid is sourced from PubChem (CID 69073632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).