3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline

C11H12F3NO — CID 106821480

IUPAC3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline
SMILESCOC1CC(Nc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C11H12F3NO/c1-16-8-2-6(3-8)15-7-4-9(12)11(14)10(13)5-7/h4-6,8,15H,2-3H2,1H3
InChIKeyLLBLFWSZVJWYKK-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.69
Rot. Bonds3

About 3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline

3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline (PubChem CID 106821480) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline.

Molecular Properties

Compound Name3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline
PubChem CID106821480
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline
SMILESCOC1CC(Nc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C11H12F3NO/c1-16-8-2-6(3-8)15-7-4-9(12)11(14)10(13)5-7/h4-6,8,15H,2-3H2,1H3
InChIKeyLLBLFWSZVJWYKK-UHFFFAOYSA-N
XLogP2.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline?
The IUPAC name of 3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline (CID 106821480) is 3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline.
What is the SMILES notation for 3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline?
The canonical SMILES for 3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline is COC1CC(Nc2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline?
The InChIKey is LLBLFWSZVJWYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-16-8-2-6(3-8)15-7-4-9(12)11(14)10(13)5-7/h4-6,8,15H,2-3H2,1H3.
What are the key properties of 3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline?
3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline has a molecular weight of 231.22 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-(3-methoxycyclobutyl)aniline is sourced from PubChem (CID 106821480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).