1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine

C15H19F4N — CID 164558920

IUPAC1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine
SMILESCC(C)(C)c1cc(CN2CC(F)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H19F4N/c1-14(2,3)11-4-10(7-20-8-13(16)9-20)5-12(6-11)15(17,18)19/h4-6,13H,7-9H2,1-3H3
InChIKeyMAKONUMDJQAIJY-UHFFFAOYSA-N
MW289.32 g/mol
LogP4.16
Rot. Bonds2

About 1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine

1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine (PubChem CID 164558920) has the molecular formula C15H19F4N and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine.

Molecular Properties

Compound Name1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine
PubChem CID164558920
Molecular FormulaC15H19F4N
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC Name1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine
SMILESCC(C)(C)c1cc(CN2CC(F)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H19F4N/c1-14(2,3)11-4-10(7-20-8-13(16)9-20)5-12(6-11)15(17,18)19/h4-6,13H,7-9H2,1-3H3
InChIKeyMAKONUMDJQAIJY-UHFFFAOYSA-N
XLogP4.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151
1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine
CID 164559449
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 103575425
(2R,6S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine
CID 150641792
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909105
1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene
CID 22975209
4-[(3,5-ditert-butylphenyl)methyl]morpholine
CID 59709271
1-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 118088070
[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-3-yl]methanamine
CID 114960042
1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol
CID 86226767
(2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine
CID 90210058
1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;hydrochloride
CID 120834544

Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine?
The IUPAC name of 1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine (CID 164558920) is 1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine.
What is the SMILES notation for 1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine?
The canonical SMILES for 1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine is CC(C)(C)c1cc(CN2CC(F)C2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine?
The InChIKey is MAKONUMDJQAIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4N/c1-14(2,3)11-4-10(7-20-8-13(16)9-20)5-12(6-11)15(17,18)19/h4-6,13H,7-9H2,1-3H3.
What are the key properties of 1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine?
1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine has a molecular weight of 289.32 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidine is sourced from PubChem (CID 164558920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).