4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine

C15H21F4NO — CID 90210310

IUPAC4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine
SMILESCC(C)(C)c1cc(OC(F)(F)F)cc(C(F)CCCN)c1
InChIInChI=1S/C15H21F4NO/c1-14(2,3)11-7-10(13(16)5-4-6-20)8-12(9-11)21-15(17,18)19/h7-9,13H,4-6,20H2,1-3H3
InChIKeyFSGFSXFHSZZMOQ-UHFFFAOYSA-N
MW307.33 g/mol
LogP4.63
Rot. Bonds5

About 4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine

4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine (PubChem CID 90210310) has the molecular formula C15H21F4NO and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine.

Molecular Properties

Compound Name4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine
PubChem CID90210310
Molecular FormulaC15H21F4NO
Molecular Weight307.33 g/mol
Exact Mass307.16
IUPAC Name4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine
SMILESCC(C)(C)c1cc(OC(F)(F)F)cc(C(F)CCCN)c1
InChIInChI=1S/C15H21F4NO/c1-14(2,3)11-7-10(13(16)5-4-6-20)8-12(9-11)21-15(17,18)19/h7-9,13H,4-6,20H2,1-3H3
InChIKeyFSGFSXFHSZZMOQ-UHFFFAOYSA-N
XLogP4.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine?
The IUPAC name of 4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine (CID 90210310) is 4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine.
What is the SMILES notation for 4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine?
The canonical SMILES for 4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine is CC(C)(C)c1cc(OC(F)(F)F)cc(C(F)CCCN)c1.
What is the InChIKey of 4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine?
The InChIKey is FSGFSXFHSZZMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4NO/c1-14(2,3)11-7-10(13(16)5-4-6-20)8-12(9-11)21-15(17,18)19/h7-9,13H,4-6,20H2,1-3H3.
What are the key properties of 4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine?
4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine has a molecular weight of 307.33 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]-4-fluorobutan-1-amine is sourced from PubChem (CID 90210310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).