3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid

C15H19BrF3NO3 — CID 68595398

IUPAC3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCCOc1cc(C(F)(F)F)ccc1Br)C(=O)O
InChIInChI=1S/C15H19BrF3NO3/c1-14(2,3)20(13(21)22)7-4-8-23-12-9-10(15(17,18)19)5-6-11(12)16/h5-6,9H,4,7-8H2,1-3H3,(H,21,22)
InChIKeyYKIJNUGLXPNCJO-UHFFFAOYSA-N
MW398.22 g/mol
LogP5.02
Rot. Bonds5

About 3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid

3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid (PubChem CID 68595398) has the molecular formula C15H19BrF3NO3 and a molecular weight of 398.22 g/mol. Its IUPAC name is 3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid
PubChem CID68595398
Molecular FormulaC15H19BrF3NO3
Molecular Weight398.22 g/mol
Exact Mass397.05
IUPAC Name3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCCOc1cc(C(F)(F)F)ccc1Br)C(=O)O
InChIInChI=1S/C15H19BrF3NO3/c1-14(2,3)20(13(21)22)7-4-8-23-12-9-10(15(17,18)19)5-6-11(12)16/h5-6,9H,4,7-8H2,1-3H3,(H,21,22)
InChIKeyYKIJNUGLXPNCJO-UHFFFAOYSA-N
XLogP5.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.22
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid?
The IUPAC name of 3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid (CID 68595398) is 3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid.
What is the SMILES notation for 3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid?
The canonical SMILES for 3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid is CC(C)(C)N(CCCOc1cc(C(F)(F)F)ccc1Br)C(=O)O.
What is the InChIKey of 3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid?
The InChIKey is YKIJNUGLXPNCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NO3/c1-14(2,3)20(13(21)22)7-4-8-23-12-9-10(15(17,18)19)5-6-11(12)16/h5-6,9H,4,7-8H2,1-3H3,(H,21,22).
What are the key properties of 3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid?
3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid has a molecular weight of 398.22 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-5-(trifluoromethyl)phenoxy]propyl-tert-butylcarbamic acid is sourced from PubChem (CID 68595398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).