2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid

C10H9BrF3NO3 — CID 67294582

IUPAC2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid
SMILESO=C(O)NCCOc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H9BrF3NO3/c11-6-1-2-8(7(5-6)10(12,13)14)18-4-3-15-9(16)17/h1-2,5,15H,3-4H2,(H,16,17)
InChIKeyJGSVYBCAFWBMFX-UHFFFAOYSA-N
MW328.08 g/mol
LogP3.11
Rot. Bonds4

About 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid

2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid (PubChem CID 67294582) has the molecular formula C10H9BrF3NO3 and a molecular weight of 328.08 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid
PubChem CID67294582
Molecular FormulaC10H9BrF3NO3
Molecular Weight328.08 g/mol
Exact Mass326.97
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid
SMILESO=C(O)NCCOc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H9BrF3NO3/c11-6-1-2-8(7(5-6)10(12,13)14)18-4-3-15-9(16)17/h1-2,5,15H,3-4H2,(H,16,17)
InChIKeyJGSVYBCAFWBMFX-UHFFFAOYSA-N
XLogP3.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.08
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 71757641
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CID 2296686
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CID 973307
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CID 2298308
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CID 2300082
CID 2300082

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid (CID 67294582) is 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid is O=C(O)NCCOc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid?
The InChIKey is JGSVYBCAFWBMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO3/c11-6-1-2-8(7(5-6)10(12,13)14)18-4-3-15-9(16)17/h1-2,5,15H,3-4H2,(H,16,17).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid?
2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid has a molecular weight of 328.08 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethylcarbamic acid is sourced from PubChem (CID 67294582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).