[1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid

C10H9BrF3NO3 — CID 67981412

IUPAC[1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid
SMILESO=C(O)NC(c1cc(Br)ccc1F)C(F)(F)CO
InChIInChI=1S/C10H9BrF3NO3/c11-5-1-2-7(12)6(3-5)8(15-9(17)18)10(13,14)4-16/h1-3,8,15-16H,4H2,(H,17,18)
InChIKeyLQASUAVJWLFPOP-UHFFFAOYSA-N
MW328.08 g/mol
LogP2.52
Rot. Bonds4

About [1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid

[1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid (PubChem CID 67981412) has the molecular formula C10H9BrF3NO3 and a molecular weight of 328.08 g/mol. Its IUPAC name is [1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid.

Molecular Properties

Compound Name[1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid
PubChem CID67981412
Molecular FormulaC10H9BrF3NO3
Molecular Weight328.08 g/mol
Exact Mass326.97
IUPAC Name[1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid
SMILESO=C(O)NC(c1cc(Br)ccc1F)C(F)(F)CO
InChIInChI=1S/C10H9BrF3NO3/c11-5-1-2-7(12)6(3-5)8(15-9(17)18)10(13,14)4-16/h1-3,8,15-16H,4H2,(H,17,18)
InChIKeyLQASUAVJWLFPOP-UHFFFAOYSA-N
XLogP2.52
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.08
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid?
The IUPAC name of [1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid (CID 67981412) is [1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid.
What is the SMILES notation for [1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid?
The canonical SMILES for [1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid is O=C(O)NC(c1cc(Br)ccc1F)C(F)(F)CO.
What is the InChIKey of [1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid?
The InChIKey is LQASUAVJWLFPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO3/c11-5-1-2-7(12)6(3-5)8(15-9(17)18)10(13,14)4-16/h1-3,8,15-16H,4H2,(H,17,18).
What are the key properties of [1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid?
[1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid has a molecular weight of 328.08 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid is sourced from PubChem (CID 67981412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).